(3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide

C22H27ClN2O3 — CID 100777606

IUPAC(3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1cccc(OC)c1CNC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H27ClN2O3/c1-27-20-6-3-7-21(28-2)19(20)13-24-22(26)17-5-4-12-25(15-17)14-16-8-10-18(23)11-9-16/h3,6-11,17H,4-5,12-15H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyPWJNIKHYOYMALU-KRWDZBQOSA-N
MW402.92 g/mol
LogP3.89
Rot. Bonds7

About (3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide

(3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 100777606) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is (3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID100777606
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name(3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1cccc(OC)c1CNC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H27ClN2O3/c1-27-20-6-3-7-21(28-2)19(20)13-24-22(26)17-5-4-12-25(15-17)14-16-8-10-18(23)11-9-16/h3,6-11,17H,4-5,12-15H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyPWJNIKHYOYMALU-KRWDZBQOSA-N
XLogP3.89
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(2,6-dichlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 100778330
(3S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 92851241
N-[(3-chlorophenyl)methyl]-1-[[3-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxamide
CID 134796270
(3R)-1-[(4-chlorophenyl)methyl]-N-(2,2-dimethylpropyl)piperidine-3-carboxamide
CID 100777778
N-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43920949
(3R)-1-[(4-fluorophenyl)methyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 94015942
(3R)-1-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92851220
N-(2-aminoethyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916653
(3R)-1-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 94020490
(3S)-1-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 94020491
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
N-[(2-methoxyphenyl)methyl]-1-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
CID 43921128

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide (CID 100777606) is (3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide is COc1cccc(OC)c1CNC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is PWJNIKHYOYMALU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-27-20-6-3-7-21(28-2)19(20)13-24-22(26)17-5-4-12-25(15-17)14-16-8-10-18(23)11-9-16/h3,6-11,17H,4-5,12-15H2,1-2H3,(H,24,26)/t17-/m0/s1.
What are the key properties of (3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 402.92 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 100777606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).