(2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride

C18H28ClN3O2 — CID 120620334

IUPAC(2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2ccccc2C(=O)NC(C)(C)C)CCN1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-12-11-13(9-10-19-12)16(22)20-15-8-6-5-7-14(15)17(23)21-18(2,3)4;/h5-8,12-13,19H,9-11H2,1-4H3,(H,20,22)(H,21,23);1H/t12-,13-;/m0./s1
InChIKeyMBXIYXHHTOAIDW-QNTKWALQSA-N
MW353.89 g/mol
LogP2.96
Rot. Bonds3

About (2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120620334) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is (2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120620334
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name(2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2ccccc2C(=O)NC(C)(C)C)CCN1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-12-11-13(9-10-19-12)16(22)20-15-8-6-5-7-14(15)17(23)21-18(2,3)4;/h5-8,12-13,19H,9-11H2,1-4H3,(H,20,22)(H,21,23);1H/t12-,13-;/m0./s1
InChIKeyMBXIYXHHTOAIDW-QNTKWALQSA-N
XLogP2.96
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-N-(2-hydroxyphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631829
(2S,4S)-N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120617172
(2S,4S)-2-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-4-carboxamide
CID 120620303
(2S,4S)-N-[2-(methoxymethyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 120622248
(2S,4S)-N-(3-benzamido-2-methylphenyl)-2-methylpiperidine-4-carboxamide
CID 120624536
(2S,4S)-N-(2,5-dimethylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120615925
(2S,4S)-N-(3-fluoro-2-methylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620625
(2S,4S)-N-(2-cyclopentylsulfanylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120622975
(2S,4S)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 120619560
(2S,4S)-N-(2-benzylphenyl)-2-methylpiperidine-4-carboxamide
CID 120616695
(2S,4S)-N-[2-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride
CID 120644886
N-[2-(tert-butylcarbamoyl)phenyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 53277973

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120620334) is (2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)Nc2ccccc2C(=O)NC(C)(C)C)CCN1.Cl.
What is the InChIKey of (2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is MBXIYXHHTOAIDW-QNTKWALQSA-N. The full InChI is InChI=1S/C18H27N3O2.ClH/c1-12-11-13(9-10-19-12)16(22)20-15-8-6-5-7-14(15)17(23)21-18(2,3)4;/h5-8,12-13,19H,9-11H2,1-4H3,(H,20,22)(H,21,23);1H/t12-,13-;/m0./s1.
What are the key properties of (2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(tert-butylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120620334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).