(2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide

C16H22BrN3O2 — CID 120629339

IUPAC(2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide
SMILESCc1ccc(Br)cc1NC(=O)CNC(=O)[C@H]1CCN[C@@H](C)C1
InChIInChI=1S/C16H22BrN3O2/c1-10-3-4-13(17)8-14(10)20-15(21)9-19-16(22)12-5-6-18-11(2)7-12/h3-4,8,11-12,18H,5-7,9H2,1-2H3,(H,19,22)(H,20,21)/t11-,12-/m0/s1
InChIKeyVBTNPYFTQKLOAV-RYUDHWBXSA-N
MW368.28 g/mol
LogP2.20
Rot. Bonds4

About (2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide

(2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide (PubChem CID 120629339) has the molecular formula C16H22BrN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is (2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide
PubChem CID120629339
Molecular FormulaC16H22BrN3O2
Molecular Weight368.28 g/mol
Exact Mass367.09
IUPAC Name(2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide
SMILESCc1ccc(Br)cc1NC(=O)CNC(=O)[C@H]1CCN[C@@H](C)C1
InChIInChI=1S/C16H22BrN3O2/c1-10-3-4-13(17)8-14(10)20-15(21)9-19-16(22)12-5-6-18-11(2)7-12/h3-4,8,11-12,18H,5-7,9H2,1-2H3,(H,19,22)(H,20,21)/t11-,12-/m0/s1
InChIKeyVBTNPYFTQKLOAV-RYUDHWBXSA-N
XLogP2.20
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120629529
3-amino-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]cyclohexane-1-carboxamide
CID 119762950
N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]piperidine-3-carboxamide;hydrochloride
CID 119311546
(2S,4S)-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120629586
(2S,4S)-2-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]piperidine-4-carboxamide
CID 120617822
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440
(2S,4S)-N-(2,5-dimethylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120615925
N-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 106738652
N-(4-bromo-2-ethylphenyl)-2-methylpiperidine-4-carboxamide
CID 106740388
(2S,4S)-N-(5-bromo-2-fluorophenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620445
3-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopentane-1-carboxamide
CID 119685455
N-[5-bromo-2-(dimethylamino)phenyl]-2-methylpiperidine-4-carboxamide
CID 106739102

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide (CID 120629339) is (2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide is Cc1ccc(Br)cc1NC(=O)CNC(=O)[C@H]1CCN[C@@H](C)C1.
What is the InChIKey of (2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide?
The InChIKey is VBTNPYFTQKLOAV-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H22BrN3O2/c1-10-3-4-13(17)8-14(10)20-15(21)9-19-16(22)12-5-6-18-11(2)7-12/h3-4,8,11-12,18H,5-7,9H2,1-2H3,(H,19,22)(H,20,21)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide?
(2S,4S)-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide has a molecular weight of 368.28 g/mol, XLogP of 2.20, 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-(5-bromo-2-methylanilino)-2-oxoethyl]-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 120629339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).