(2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride

C16H23BrClN3O2 — CID 120629586

IUPAC(2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCc1cc(NC(=O)CNC(=O)[C@H]2CCN[C@@H](C)C2)ccc1Br.Cl
InChIInChI=1S/C16H22BrN3O2.ClH/c1-10-7-13(3-4-14(10)17)20-15(21)9-19-16(22)12-5-6-18-11(2)8-12;/h3-4,7,11-12,18H,5-6,8-9H2,1-2H3,(H,19,22)(H,20,21);1H/t11-,12-;/m0./s1
InChIKeyGAYPUXCARGQLLJ-FXMYHANSSA-N
MW404.74 g/mol
LogP2.62
Rot. Bonds4

About (2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120629586) has the molecular formula C16H23BrClN3O2 and a molecular weight of 404.74 g/mol. Its IUPAC name is (2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120629586
Molecular FormulaC16H23BrClN3O2
Molecular Weight404.74 g/mol
Exact Mass403.07
IUPAC Name(2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCc1cc(NC(=O)CNC(=O)[C@H]2CCN[C@@H](C)C2)ccc1Br.Cl
InChIInChI=1S/C16H22BrN3O2.ClH/c1-10-7-13(3-4-14(10)17)20-15(21)9-19-16(22)12-5-6-18-11(2)8-12;/h3-4,7,11-12,18H,5-6,8-9H2,1-2H3,(H,19,22)(H,20,21);1H/t11-,12-;/m0./s1
InChIKeyGAYPUXCARGQLLJ-FXMYHANSSA-N
XLogP2.62
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.74
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-N-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120627706
N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 119312487
(2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide
CID 120629339
(2S,4S)-2-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]piperidine-4-carboxamide
CID 120617822
(2S,4S)-N-(4-fluoro-3-methylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620325
(2S,4S)-N-[4-(dimethylcarbamoyl)-3-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120635307
N-(4-bromo-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide
CID 79382988
(2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120629529
(2S,4S)-N-[4-(cyclopropanecarbonylamino)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120619530
(2S,4S)-N-(3-acetamido-4-methylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620817
N-(4-bromo-3-methylphenyl)-2-cyclopentylacetamide
CID 2679466
(2S,4S)-N-[(4-acetamidophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120619607

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120629586) is (2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride is Cc1cc(NC(=O)CNC(=O)[C@H]2CCN[C@@H](C)C2)ccc1Br.Cl.
What is the InChIKey of (2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is GAYPUXCARGQLLJ-FXMYHANSSA-N. The full InChI is InChI=1S/C16H22BrN3O2.ClH/c1-10-7-13(3-4-14(10)17)20-15(21)9-19-16(22)12-5-6-18-11(2)8-12;/h3-4,7,11-12,18H,5-6,8-9H2,1-2H3,(H,19,22)(H,20,21);1H/t11-,12-;/m0./s1.
What are the key properties of (2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 404.74 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120629586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).