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

C27H33ClN2O — CID 44525809

IUPAC(E)-3-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
SMILESCc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C27H33ClN2O/c1-20-4-2-3-5-26(20)22-16-18-30(19-17-22)25-13-11-24(12-14-25)29-27(31)15-8-21-6-9-23(28)10-7-21/h2-10,15,22,24-25H,11-14,16-19H2,1H3,(H,29,31)/b15-8+
InChIKeyVYQXIANCRCRXFH-OVCLIPMQSA-N
MW437.03 g/mol
LogP5.97
Rot. Bonds5

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

(E)-3-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide (PubChem CID 44525809) has the molecular formula C27H33ClN2O and a molecular weight of 437.03 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
PubChem CID44525809
Molecular FormulaC27H33ClN2O
Molecular Weight437.03 g/mol
Exact Mass436.23
IUPAC Name(E)-3-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
SMILESCc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C27H33ClN2O/c1-20-4-2-3-5-26(20)22-16-18-30(19-17-22)25-13-11-24(12-14-25)29-27(31)15-8-21-6-9-23(28)10-7-21/h2-10,15,22,24-25H,11-14,16-19H2,1H3,(H,29,31)/b15-8+
InChIKeyVYQXIANCRCRXFH-OVCLIPMQSA-N
XLogP5.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.03
LogP ≤ 55.97
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-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide (CID 44525809) is (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide is Cc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The InChIKey is VYQXIANCRCRXFH-OVCLIPMQSA-N. The full InChI is InChI=1S/C27H33ClN2O/c1-20-4-2-3-5-26(20)22-16-18-30(19-17-22)25-13-11-24(12-14-25)29-27(31)15-8-21-6-9-23(28)10-7-21/h2-10,15,22,24-25H,11-14,16-19H2,1H3,(H,29,31)/b15-8+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide has a molecular weight of 437.03 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 44525809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).