(2S,4S)-N-[1-(3-benzamidophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride

C22H28ClN3O2 — CID 120620755

IUPAC(2S,4S)-N-[1-(3-benzamidophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1cccc(NC(=O)c2ccccc2)c1.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-15-13-19(11-12-23-15)22(27)24-16(2)18-9-6-10-20(14-18)25-21(26)17-7-4-3-5-8-17;/h3-10,14-16,19,23H,11-13H2,1-2H3,(H,24,27)(H,25,26);1H/t15-,16?,19-;/m0./s1
InChIKeyFYLWLGRLEGWSCJ-XQMQEPPTSA-N
MW401.94 g/mol
LogP3.93
Rot. Bonds5

About (2S,4S)-N-[1-(3-benzamidophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[1-(3-benzamidophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120620755) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is (2S,4S)-N-[1-(3-benzamidophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[1-(3-benzamidophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120620755
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name(2S,4S)-N-[1-(3-benzamidophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1cccc(NC(=O)c2ccccc2)c1.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-15-13-19(11-12-23-15)22(27)24-16(2)18-9-6-10-20(14-18)25-21(26)17-7-4-3-5-8-17;/h3-10,14-16,19,23H,11-13H2,1-2H3,(H,24,27)(H,25,26);1H/t15-,16?,19-;/m0./s1
InChIKeyFYLWLGRLEGWSCJ-XQMQEPPTSA-N
XLogP3.93
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-N-(3-benzamidophenyl)-2-methylpiperidine-4-carboxamide
CID 120620603
2-methyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 106738514
(2S,4S)-2-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]piperidine-4-carboxamide
CID 120622085
N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 106740405
2-methyl-N-(3-propan-2-ylphenyl)piperidine-4-carboxamide
CID 106738709
2-methyl-N-(2-methyl-1-phenylpropyl)piperidine-4-carboxamide
CID 106738958
N-(2,2-dimethyl-1-phenylpropyl)-2-methylpiperidine-4-carboxamide
CID 106738996
N-[3-[1-[(2-cyclohexylacetyl)amino]ethyl]phenyl]benzamide
CID 46456437
N-[1-(3-benzamidophenyl)ethyl]pyrrolidine-1-carboxamide
CID 87003801
(2S,4S)-N-(3-benzamido-2-methylphenyl)-2-methylpiperidine-4-carboxamide
CID 120624536
(2S,4S)-N-[cyclopentyl(phenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120624090
(2S,4S)-2-methyl-N-[1-(3-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide
CID 120633546

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[1-(3-benzamidophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[1-(3-benzamidophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120620755) is (2S,4S)-N-[1-(3-benzamidophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[1-(3-benzamidophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[1-(3-benzamidophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride is CC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1cccc(NC(=O)c2ccccc2)c1.Cl.
What is the InChIKey of (2S,4S)-N-[1-(3-benzamidophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is FYLWLGRLEGWSCJ-XQMQEPPTSA-N. The full InChI is InChI=1S/C22H27N3O2.ClH/c1-15-13-19(11-12-23-15)22(27)24-16(2)18-9-6-10-20(14-18)25-21(26)17-7-4-3-5-8-17;/h3-10,14-16,19,23H,11-13H2,1-2H3,(H,24,27)(H,25,26);1H/t15-,16?,19-;/m0./s1.
What are the key properties of (2S,4S)-N-[1-(3-benzamidophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[1-(3-benzamidophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[1-(3-benzamidophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120620755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).