5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one

C21H21BrClN3O2 — CID 166391654

IUPAC5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(=O)N3CCCCC3c3ccc(Cl)cc3)c(Br)cc21
InChIInChI=1S/C21H21BrClN3O2/c1-24-18-11-15(16(22)12-19(18)25(2)21(24)28)20(27)26-10-4-3-5-17(26)13-6-8-14(23)9-7-13/h6-9,11-12,17H,3-5,10H2,1-2H3
InChIKeyNILHNCAQNZNGQK-UHFFFAOYSA-N
MW462.78 g/mol
LogP4.66
Rot. Bonds2

About 5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one

5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 166391654) has the molecular formula C21H21BrClN3O2 and a molecular weight of 462.78 g/mol. Its IUPAC name is 5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID166391654
Molecular FormulaC21H21BrClN3O2
Molecular Weight462.78 g/mol
Exact Mass461.05
IUPAC Name5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(=O)N3CCCCC3c3ccc(Cl)cc3)c(Br)cc21
InChIInChI=1S/C21H21BrClN3O2/c1-24-18-11-15(16(22)12-19(18)25(2)21(24)28)20(27)26-10-4-3-5-17(26)13-6-8-14(23)9-7-13/h6-9,11-12,17H,3-5,10H2,1-2H3
InChIKeyNILHNCAQNZNGQK-UHFFFAOYSA-N
XLogP4.66
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.78
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2S)-2-(4-chlorophenyl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 164643258
5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid
CID 154843204
(2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one
CID 119328712
(5-chlorofuran-2-yl)-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]methanone
CID 51935584
(2,5-dichlorophenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42934940
[2-(4-bromophenyl)pyrrolidin-1-yl]-(5-chloro-2,4-dihydroxyphenyl)methanone
CID 71096055
[2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 42953217
[(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 95629458
[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51612892
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51612893
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747298
(4-chloro-2-hydroxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 43176497

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one (CID 166391654) is 5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(=O)N3CCCCC3c3ccc(Cl)cc3)c(Br)cc21.
What is the InChIKey of 5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is NILHNCAQNZNGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O2/c1-24-18-11-15(16(22)12-19(18)25(2)21(24)28)20(27)26-10-4-3-5-17(26)13-6-8-14(23)9-7-13/h6-9,11-12,17H,3-5,10H2,1-2H3.
What are the key properties of 5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 462.78 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 166391654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).