ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate

C34H37N3O3 — CID 174158665

IUPACethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(NC(=O)C2(Cc3ccc(-c4ccc(N(C)C)cc4)c(C#N)c3)CCCCC2)c1
InChIInChI=1S/C34H37N3O3/c1-4-40-32(38)18-12-25-9-8-10-29(22-25)36-33(39)34(19-6-5-7-20-34)23-26-11-17-31(28(21-26)24-35)27-13-15-30(16-14-27)37(2)3/h8-18,21-22H,4-7,19-20,23H2,1-3H3,(H,36,39)/b18-12+
InChIKeyLLCLLNLMVYQHGG-LDADJPATSA-N
MW535.69 g/mol
LogP7.00
Rot. Bonds9

About ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate (PubChem CID 174158665) has the molecular formula C34H37N3O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
PubChem CID174158665
Molecular FormulaC34H37N3O3
Molecular Weight535.69 g/mol
Exact Mass535.28
IUPAC Nameethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(NC(=O)C2(Cc3ccc(-c4ccc(N(C)C)cc4)c(C#N)c3)CCCCC2)c1
InChIInChI=1S/C34H37N3O3/c1-4-40-32(38)18-12-25-9-8-10-29(22-25)36-33(39)34(19-6-5-7-20-34)23-26-11-17-31(28(21-26)24-35)27-13-15-30(16-14-27)37(2)3/h8-18,21-22H,4-7,19-20,23H2,1-3H3,(H,36,39)/b18-12+
InChIKeyLLCLLNLMVYQHGG-LDADJPATSA-N
XLogP7.00
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310431
methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)-3-methoxyphenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310397
methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310465
(E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid
CID 135310190
methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310419
(E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 118367862
ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate
CID 11645580
(E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 126697835
ethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate
CID 72524579
(E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 118367840
ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate
CID 60584377
ethyl 3-[3-[4-(aminomethyl)phenyl]phenyl]prop-2-enoate
CID 174410498

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate (CID 174158665) is ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(NC(=O)C2(Cc3ccc(-c4ccc(N(C)C)cc4)c(C#N)c3)CCCCC2)c1.
What is the InChIKey of ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is LLCLLNLMVYQHGG-LDADJPATSA-N. The full InChI is InChI=1S/C34H37N3O3/c1-4-40-32(38)18-12-25-9-8-10-29(22-25)36-33(39)34(19-6-5-7-20-34)23-26-11-17-31(28(21-26)24-35)27-13-15-30(16-14-27)37(2)3/h8-18,21-22H,4-7,19-20,23H2,1-3H3,(H,36,39)/b18-12+.
What are the key properties of ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 535.69 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 174158665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).