(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide

C21H28Cl2N2O — CID 93491779

IUPAC(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C21H28Cl2N2O/c22-19-9-4-10-20(23)18(19)15-25-13-5-8-17(14-25)21(26)24-12-11-16-6-2-1-3-7-16/h4,6,9-10,17H,1-3,5,7-8,11-15H2,(H,24,26)/t17-/m0/s1
InChIKeyATBZRDLPMIOCSX-KRWDZBQOSA-N
MW395.37 g/mol
LogP5.21
Rot. Bonds6

About (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide

(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 93491779) has the molecular formula C21H28Cl2N2O and a molecular weight of 395.37 g/mol. Its IUPAC name is (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
PubChem CID93491779
Molecular FormulaC21H28Cl2N2O
Molecular Weight395.37 g/mol
Exact Mass394.16
IUPAC Name(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C21H28Cl2N2O/c22-19-9-4-10-20(23)18(19)15-25-13-5-8-17(14-25)21(26)24-12-11-16-6-2-1-3-7-16/h4,6,9-10,17H,1-3,5,7-8,11-15H2,(H,24,26)/t17-/m0/s1
InChIKeyATBZRDLPMIOCSX-KRWDZBQOSA-N
XLogP5.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.37
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93491780
(3R)-1-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
CID 93491776
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
CID 43934174
N-(2-aminoethyl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916674
1-[(2,6-dichlorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 43918333
1-[(2,6-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 43918890
1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43920631
1-[(2,6-dichlorophenyl)methyl]-N-phenylpiperidine-3-carboxamide
CID 43918962
1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 43922708
(3R)-1-[(2,6-dichlorophenyl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 93492205
(3R)-1-[(2,6-dichlorophenyl)methyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 93490056
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidine-3-carboxamide
CID 42395265

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide (CID 93491779) is (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide is O=C(NCCC1=CCCCC1)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is ATBZRDLPMIOCSX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28Cl2N2O/c22-19-9-4-10-20(23)18(19)15-25-13-5-8-17(14-25)21(26)24-12-11-16-6-2-1-3-7-16/h4,6,9-10,17H,1-3,5,7-8,11-15H2,(H,24,26)/t17-/m0/s1.
What are the key properties of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide?
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 395.37 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 93491779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).