(E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide

C29H38N2O — CID 44525820

IUPAC(E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC2CCC(N3CCC(c4ccccc4C)CC3)CC2)cc1C
InChIInChI=1S/C29H38N2O/c1-21-8-9-24(20-23(21)3)10-15-29(32)30-26-11-13-27(14-12-26)31-18-16-25(17-19-31)28-7-5-4-6-22(28)2/h4-10,15,20,25-27H,11-14,16-19H2,1-3H3,(H,30,32)/b15-10+
InChIKeyYIDFFMAEISNMPP-XNTDXEJSSA-N
MW430.64 g/mol
LogP5.93
Rot. Bonds5

About (E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide

(E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide (PubChem CID 44525820) has the molecular formula C29H38N2O and a molecular weight of 430.64 g/mol. Its IUPAC name is (E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
PubChem CID44525820
Molecular FormulaC29H38N2O
Molecular Weight430.64 g/mol
Exact Mass430.30
IUPAC Name(E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC2CCC(N3CCC(c4ccccc4C)CC3)CC2)cc1C
InChIInChI=1S/C29H38N2O/c1-21-8-9-24(20-23(21)3)10-15-29(32)30-26-11-13-27(14-12-26)31-18-16-25(17-19-31)28-7-5-4-6-22(28)2/h4-10,15,20,25-27H,11-14,16-19H2,1-3H3,(H,30,32)/b15-10+
InChIKeyYIDFFMAEISNMPP-XNTDXEJSSA-N
XLogP5.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide (CID 44525820) is (E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)NC2CCC(N3CCC(c4ccccc4C)CC3)CC2)cc1C.
What is the InChIKey of (E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The InChIKey is YIDFFMAEISNMPP-XNTDXEJSSA-N. The full InChI is InChI=1S/C29H38N2O/c1-21-8-9-24(20-23(21)3)10-15-29(32)30-26-11-13-27(14-12-26)31-18-16-25(17-19-31)28-7-5-4-6-22(28)2/h4-10,15,20,25-27H,11-14,16-19H2,1-3H3,(H,30,32)/b15-10+.
What are the key properties of (E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
(E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide has a molecular weight of 430.64 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 44525820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).