3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide

C25H38ClN3O — CID 6622220

IUPAC3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide
SMILESCC1CCCCC1N(C)C1CCN(CCCNC(=O)C=Cc2ccccc2Cl)CC1
InChIInChI=1S/C25H38ClN3O/c1-20-8-3-6-11-24(20)28(2)22-14-18-29(19-15-22)17-7-16-27-25(30)13-12-21-9-4-5-10-23(21)26/h4-5,9-10,12-13,20,22,24H,3,6-8,11,14-19H2,1-2H3,(H,27,30)
InChIKeyFLDUIORQSZUCFH-UHFFFAOYSA-N
MW432.05 g/mol
LogP4.83
Rot. Bonds8

About 3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide

3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide (PubChem CID 6622220) has the molecular formula C25H38ClN3O and a molecular weight of 432.05 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide
PubChem CID6622220
Molecular FormulaC25H38ClN3O
Molecular Weight432.05 g/mol
Exact Mass431.27
IUPAC Name3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide
SMILESCC1CCCCC1N(C)C1CCN(CCCNC(=O)C=Cc2ccccc2Cl)CC1
InChIInChI=1S/C25H38ClN3O/c1-20-8-3-6-11-24(20)28(2)22-14-18-29(19-15-22)17-7-16-27-25(30)13-12-21-9-4-5-10-23(21)26/h4-5,9-10,12-13,20,22,24H,3,6-8,11,14-19H2,1-2H3,(H,27,30)
InChIKeyFLDUIORQSZUCFH-UHFFFAOYSA-N
XLogP4.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.05
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-(2-chlorophenyl)-N-cyclohexylprop-2-enamide
CID 692594
3-(2-chlorophenyl)-N-(2-phenylethyl)acrylamide
CID 700599
(E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide
CID 884882
2-[4-(2-chlorophenyl)-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 4582956
3-(4-chlorophenyl)-N-(1-methyl-2-phenylethyl)acrylamide
CID 5730637
5-[2-(2-Chloro-phenyl)-ethylamino]-1-(3-methyl-but-2-enyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 9999260
2,2-Bis-(2-chloro-phenyl)-N-[3-(2,6-dimethyl-piperidin-1-yl)-propyl]-acetamide
CID 10048481
5-[2-(2,4-Dichloro-phenyl)-ethylamino]-1-(3-methyl-but-2-enyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10092673
5-[2-(3-Chloro-phenyl)-ethylamino]-1-(3-methyl-but-2-enyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10361836
(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 16126405
3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide
CID 44522093
(E)-3-(3-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
CID 44525802

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide (CID 6622220) is 3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide is CC1CCCCC1N(C)C1CCN(CCCNC(=O)C=Cc2ccccc2Cl)CC1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide?
The InChIKey is FLDUIORQSZUCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClN3O/c1-20-8-3-6-11-24(20)28(2)22-14-18-29(19-15-22)17-7-16-27-25(30)13-12-21-9-4-5-10-23(21)26/h4-5,9-10,12-13,20,22,24H,3,6-8,11,14-19H2,1-2H3,(H,27,30).
What are the key properties of 3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide?
3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide has a molecular weight of 432.05 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 6622220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).