AG0038ME

574013-66-4 | methyl (2E)-3-{3-[N-({4-[4-(dimethylamino)phenyl]phenyl}methyl)cyclohexaneamido]phenyl}prop-2-enoate

AG0038ME

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CAS Number	574013-66-4
Catalog Number	AG0038ME(AGN-PC-0SNN9M)
Chemical Name	methyl (2E)-3-{3-[N-({4-[4-(dimethylamino)phenyl]phenyl}methyl)cyclohexaneamido]phenyl}prop-2-enoate
IUPAC Name	methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
InChI	InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+
InChI Key	VLQTUNDJHLEFEQ-KGENOOAVSA-N
MDL Number	MFCD09971007
Molecular Formula	C32H36N2O3
Molecular Weight	496.6398
SMILES	COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(cc1)c1ccc(cc1)N(C)C
Synonyms	fexaramine, Fexaramine, 574013-66-4, CHEMBL192966, CHEBI:80003, (E)-methyl 3-(3-(N-((4'-(dimethylamino)-[1,1'-biphenyl]-4-yl)methyl)cyclohexanecarboxamido)phenyl)acrylate, FEX, C32H36N2O3, AC1NS0YI, A1-01872, GTPL2744, Fexaramine, >=98% (HPLC), SCHEMBL17083218, AOB5017, HMS3677H09, BCP15784, EX-A2246, 3671AH, BDBM50167161, MFCD09971007, ZINC13831232, AKOS024457169, CS-3884, DB02545, NCGC00167776-01, AK175872, AS-35318, BC600742, HY-10912, RT-012704, B7108, C15649, BRD-K34170797-001-01-1, (E)-3-{3-[Cyclohexanecarbonyl-(4''-dimethylamino-biphenyl-4-ylmethyl)-amino]-phenyl}-acrylic acid methyl ester, 2-Propenoic acid, 3-(3-((cyclohexylcarbonyl)((4'-(dimethylamino)(1,1'-biphenyl)-4-yl)methyl)amino]phenyl)-, methyl ester, 2-Propenoic acid,3-[3-[(cyclohexylcarbonyl)[[4'-(dimethylamino)[1,1'-biphenyl]-4-yl]methyl]amino]phenyl]-,methyl ester, 3-[[4'-(Dimethylamino)-4-biphenylylmethyl](cyclohexylcarbonyl)amino]cinnamic acid methyl ester, 3-[3-[(Cyclohexylcarbonyl)-[[4'-(dimethylamino)-[1,1'-biphenyl]-4-yl]methyl]amino]phenyl]-2-propenoic acid methyl ester, 3-[3-[(cyclohexylcarbonyl)-[[4'-(dimethylamino)-[1,1'-biphenyl]-4-yl]methyl]amino]phenyl]-2-propenoicacidmethylester, methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-dimethylaminophenyl)phenyl]methyl]amino]phenyl]prop-2-enoate, methyl (Z)-3-[3-[cyclohexanecarbonyl-[[4-(4-dimethylaminophenyl)phenyl]methyl]amino]phenyl]prop-2-enoate, D01MYO, C32-H36-N2-O3, CID5326713, C474615, 2-Propenoic acid, 3-[3-[(cyclohexylcarbonyl)[[4'-(dimethylamino)[1,1'-biphenyl]-4-yl]methyl]amino]phenyl]-, methyl ester, 3-[3-[(Cyclohexylcarbonyl)-[[4'-(dimethylamino)-[1,1'-biphenyl]-4-yl]methyl]amino]phenyl]-2-propenoicacid methylester, Methyl 3-{3-[(Cyclohexylcarbonyl){[4'-(Dimethylamino)biphenyl-4-Yl]methyl}amino]phenyl}acrylate,

Complexity	743
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	496.273g/mol
Formal Charge	0
Heavy Atom Count	37
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	496.651g/mol
Monoisotopic Mass	496.273g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	49.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H413
Packing Group
Precautionary statements	P301+P312+P330
UN Code

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