(2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride

C21H27ClN2O — CID 120630059

IUPAC(2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
SMILESCc1cccc(-c2cccc(CNC(=O)[C@H]3CCN[C@@H](C)C3)c2)c1.Cl
InChIInChI=1S/C21H26N2O.ClH/c1-15-5-3-7-18(11-15)19-8-4-6-17(13-19)14-23-21(24)20-9-10-22-16(2)12-20;/h3-8,11,13,16,20,22H,9-10,12,14H2,1-2H3,(H,23,24);1H/t16-,20-;/m0./s1
InChIKeyJEKZNWCVBJITGS-XXRBRTKDSA-N
MW358.91 g/mol
LogP4.09
Rot. Bonds4

About (2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride

(2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 120630059) has the molecular formula C21H27ClN2O and a molecular weight of 358.91 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
PubChem CID120630059
Molecular FormulaC21H27ClN2O
Molecular Weight358.91 g/mol
Exact Mass358.18
IUPAC Name(2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
SMILESCc1cccc(-c2cccc(CNC(=O)[C@H]3CCN[C@@H](C)C3)c2)c1.Cl
InChIInChI=1S/C21H26N2O.ClH/c1-15-5-3-7-18(11-15)19-8-4-6-17(13-19)14-23-21(24)20-9-10-22-16(2)12-20;/h3-8,11,13,16,20,22H,9-10,12,14H2,1-2H3,(H,23,24);1H/t16-,20-;/m0./s1
InChIKeyJEKZNWCVBJITGS-XXRBRTKDSA-N
XLogP4.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119767534
(2S,4S)-N-benzyl-2-methylpiperidine-4-carboxamide
CID 120616011
N-benzyl-2-methylpiperidine-4-carboxamide
CID 106738530
(2S,4S)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide
CID 120629345
(2S,4S)-N-[(3-butoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120621207
(2S,4S)-2-methyl-N-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120639790
(2S,4S)-N-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120639826
(2S,4S)-2-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120633399
(2S,4S)-2-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperidine-4-carboxamide
CID 120625841
N-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 106738652
N-[(3-methylphenyl)methyl]cyclopentanecarboxamide
CID 39985159
2-methyl-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 106739170

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride (CID 120630059) is (2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride is Cc1cccc(-c2cccc(CNC(=O)[C@H]3CCN[C@@H](C)C3)c2)c1.Cl.
What is the InChIKey of (2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is JEKZNWCVBJITGS-XXRBRTKDSA-N. The full InChI is InChI=1S/C21H26N2O.ClH/c1-15-5-3-7-18(11-15)19-8-4-6-17(13-19)14-23-21(24)20-9-10-22-16(2)12-20;/h3-8,11,13,16,20,22H,9-10,12,14H2,1-2H3,(H,23,24);1H/t16-,20-;/m0./s1.
What are the key properties of (2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride?
(2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 358.91 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120630059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).