(E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid

C32H36N2O3 — CID 135310190

IUPAC(E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)C2(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)CCCCC2)cc1/C=C/C(=O)O
InChIInChI=1S/C32H36N2O3/c1-23-7-15-28(21-27(23)14-18-30(35)36)33-31(37)32(19-5-4-6-20-32)22-24-8-10-25(11-9-24)26-12-16-29(17-13-26)34(2)3/h7-18,21H,4-6,19-20,22H2,1-3H3,(H,33,37)(H,35,36)/b18-14+
InChIKeyXCCUZHHWLQTEFX-NBVRZTHBSA-N
MW496.65 g/mol
LogP6.96
Rot. Bonds8

About (E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid

(E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid (PubChem CID 135310190) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is (E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid
PubChem CID135310190
Molecular FormulaC32H36N2O3
Molecular Weight496.65 g/mol
Exact Mass496.27
IUPAC Name(E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)C2(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)CCCCC2)cc1/C=C/C(=O)O
InChIInChI=1S/C32H36N2O3/c1-23-7-15-28(21-27(23)14-18-30(35)36)33-31(37)32(19-5-4-6-20-32)22-24-8-10-25(11-9-24)26-12-16-29(17-13-26)34(2)3/h7-18,21H,4-6,19-20,22H2,1-3H3,(H,33,37)(H,35,36)/b18-14+
InChIKeyXCCUZHHWLQTEFX-NBVRZTHBSA-N
XLogP6.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid
CID 135316414
(E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-4-pyridinyl]prop-2-enoic acid
CID 126696291
(E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 118367862
methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310431
ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 174158665
methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)-3-methoxyphenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310397
1-N-[4-(dimethylamino)phenyl]-1-N'-(3,4-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981425
(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
(E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 103022386
(E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 126697835
(E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81475820
1-(aminomethyl)-N-(3-iodo-4-methylphenyl)cyclohexane-1-carboxamide
CID 115437382

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid (CID 135310190) is (E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid is Cc1ccc(NC(=O)C2(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)CCCCC2)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is XCCUZHHWLQTEFX-NBVRZTHBSA-N. The full InChI is InChI=1S/C32H36N2O3/c1-23-7-15-28(21-27(23)14-18-30(35)36)33-31(37)32(19-5-4-6-20-32)22-24-8-10-25(11-9-24)26-12-16-29(17-13-26)34(2)3/h7-18,21H,4-6,19-20,22H2,1-3H3,(H,33,37)(H,35,36)/b18-14+.
What are the key properties of (E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid?
(E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 496.65 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 135310190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).