1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride

C17H23BrClN3O2 — CID 119388409

IUPAC1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride
SMILESCc1cc(N2CC(C(=O)NC3CCNCC3)CC2=O)ccc1Br.Cl
InChIInChI=1S/C17H22BrN3O2.ClH/c1-11-8-14(2-3-15(11)18)21-10-12(9-16(21)22)17(23)20-13-4-6-19-7-5-13;/h2-3,8,12-13,19H,4-7,9-10H2,1H3,(H,20,23);1H
InChIKeyVYKPUOQZQGAQPU-UHFFFAOYSA-N
MW416.75 g/mol
LogP2.40
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride

1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119388409) has the molecular formula C17H23BrClN3O2 and a molecular weight of 416.75 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride
PubChem CID119388409
Molecular FormulaC17H23BrClN3O2
Molecular Weight416.75 g/mol
Exact Mass415.07
IUPAC Name1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride
SMILESCc1cc(N2CC(C(=O)NC3CCNCC3)CC2=O)ccc1Br.Cl
InChIInChI=1S/C17H22BrN3O2.ClH/c1-11-8-14(2-3-15(11)18)21-10-12(9-16(21)22)17(23)20-13-4-6-19-7-5-13;/h2-3,8,12-13,19H,4-7,9-10H2,1H3,(H,20,23);1H
InChIKeyVYKPUOQZQGAQPU-UHFFFAOYSA-N
XLogP2.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.75
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(4-bromo-3-methylphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838720
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide
CID 119387074
(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119243981
1-(4-bromo-3-methylphenyl)-N-butan-2-yl-5-oxopyrrolidine-3-carboxamide
CID 113190392
1-(4-bromo-3-methylphenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119562198
5-oxo-N-pyrrolidin-3-yl-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119450293
methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate
CID 52818112
1-(4-bromo-3-methylphenyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55578133
ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate
CID 46581535
1-(4-chlorophenyl)-5-oxo-N-pyrrolidin-3-ylpyrrolidine-3-carboxamide
CID 119454053
1-(4-bromo-3-methylphenyl)-N-[(2R)-2-(ethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 120653013
N-benzyl-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55579173

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride (CID 119388409) is 1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride is Cc1cc(N2CC(C(=O)NC3CCNCC3)CC2=O)ccc1Br.Cl.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is VYKPUOQZQGAQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2.ClH/c1-11-8-14(2-3-15(11)18)21-10-12(9-16(21)22)17(23)20-13-4-6-19-7-5-13;/h2-3,8,12-13,19H,4-7,9-10H2,1H3,(H,20,23);1H.
What are the key properties of 1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride?
1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 416.75 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119388409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).