(2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride

C17H25BrClN3O2 — CID 120629529

IUPAC(2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCc1ccc(Br)cc1NC(=O)CCNC(=O)[C@H]1CCN[C@@H](C)C1.Cl
InChIInChI=1S/C17H24BrN3O2.ClH/c1-11-3-4-14(18)10-15(11)21-16(22)6-8-20-17(23)13-5-7-19-12(2)9-13;/h3-4,10,12-13,19H,5-9H2,1-2H3,(H,20,23)(H,21,22);1H/t12-,13-;/m0./s1
InChIKeyLXOOGCKVVWWUFP-QNTKWALQSA-N
MW418.76 g/mol
LogP3.01
Rot. Bonds5

About (2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120629529) has the molecular formula C17H25BrClN3O2 and a molecular weight of 418.76 g/mol. Its IUPAC name is (2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120629529
Molecular FormulaC17H25BrClN3O2
Molecular Weight418.76 g/mol
Exact Mass417.08
IUPAC Name(2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCc1ccc(Br)cc1NC(=O)CCNC(=O)[C@H]1CCN[C@@H](C)C1.Cl
InChIInChI=1S/C17H24BrN3O2.ClH/c1-11-3-4-14(18)10-15(11)21-16(22)6-8-20-17(23)13-5-7-19-12(2)9-13;/h3-4,10,12-13,19H,5-9H2,1-2H3,(H,20,23)(H,21,22);1H/t12-,13-;/m0./s1
InChIKeyLXOOGCKVVWWUFP-QNTKWALQSA-N
XLogP3.01
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.76
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide
CID 120629339
3-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119764222
(2S,4S)-N-(2,5-dimethylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120615925
(2S,4S)-N-(5-bromo-2-fluorophenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620445
N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]piperidine-3-carboxamide;hydrochloride
CID 119311546
N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide
CID 111094253
(2S,4S)-N-(5-bromo-2-methoxyphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120623124
N-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 106738652
3-amino-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]cyclohexane-1-carboxamide
CID 119762950
(2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120629586
3-[(2-aminoacetyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 119312307
N-(4-bromo-2-ethylphenyl)-2-methylpiperidine-4-carboxamide
CID 106740388

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120629529) is (2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride is Cc1ccc(Br)cc1NC(=O)CCNC(=O)[C@H]1CCN[C@@H](C)C1.Cl.
What is the InChIKey of (2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is LXOOGCKVVWWUFP-QNTKWALQSA-N. The full InChI is InChI=1S/C17H24BrN3O2.ClH/c1-11-3-4-14(18)10-15(11)21-16(22)6-8-20-17(23)13-5-7-19-12(2)9-13;/h3-4,10,12-13,19H,5-9H2,1-2H3,(H,20,23)(H,21,22);1H/t12-,13-;/m0./s1.
What are the key properties of (2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 418.76 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120629529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).