(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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Related Compounds

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methylphenyl)propanamide
CID 24758299
1-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)-4-(cyclohexylmethylamino)butan-1-one
CID 25195536
1-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)-4-(isobutylamino)butan-1-one
CID 25221148
4-(4-Isopropylbenzylamino)-1-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)butan-1-one
CID 25221265
N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]propanamide
CID 46931852
3-(4-chlorophenyl)-N-(1-methyl-2-phenylethyl)acrylamide
CID 5730637
3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide
CID 6622220
(3R,4S)-4-(4-chlorophenyl)-N-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-1-methylpiperidine-3-carboxamide
CID 10744036
(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 16126405
N-(4-{4-[(4-chlorophenyl)phenylmethyl]piperazin-1-yl}butyl)cinnamide
CID 44436726
3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide
CID 44522093
(E)-N-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]cyclohexyl]-3-phenylprop-2-enamide
CID 44524823

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).