4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one

C24H26BrN3O — CID 17005304

IUPAC4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one
SMILESO=C1CC(c2nc3ccccc3n2Cc2cccc(Br)c2)CN1C1CCCCC1
InChIInChI=1S/C24H26BrN3O/c25-19-8-6-7-17(13-19)15-28-22-12-5-4-11-21(22)26-24(28)18-14-23(29)27(16-18)20-9-2-1-3-10-20/h4-8,11-13,18,20H,1-3,9-10,14-16H2
InChIKeyQOFUNLLAQHDOEX-UHFFFAOYSA-N
MW452.40 g/mol
LogP5.50
Rot. Bonds4

About 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one

4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one (PubChem CID 17005304) has the molecular formula C24H26BrN3O and a molecular weight of 452.40 g/mol. Its IUPAC name is 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one
PubChem CID17005304
Molecular FormulaC24H26BrN3O
Molecular Weight452.40 g/mol
Exact Mass451.13
IUPAC Name4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one
SMILESO=C1CC(c2nc3ccccc3n2Cc2cccc(Br)c2)CN1C1CCCCC1
InChIInChI=1S/C24H26BrN3O/c25-19-8-6-7-17(13-19)15-28-22-12-5-4-11-21(22)26-24(28)18-14-23(29)27(16-18)20-9-2-1-3-10-20/h4-8,11-13,18,20H,1-3,9-10,14-16H2
InChIKeyQOFUNLLAQHDOEX-UHFFFAOYSA-N
XLogP5.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one
CID 16965073
4-(1-benzylbenzimidazol-2-yl)-1-cyclohexylpyrrolidin-2-one
CID 17005290
4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one
CID 17005302
4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]-1-cyclopentylpyrrolidin-2-one
CID 16965247
1-cyclohexyl-4-[1-(2-methylpropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17005272
1-cyclopentyl-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16965206
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 17002753
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 17004943
1-cyclohexyl-4-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005293
1-cyclohexyl-4-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005301
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003652
1-cyclohexyl-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005289

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one?
The IUPAC name of 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one (CID 17005304) is 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one.
What is the SMILES notation for 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one?
The canonical SMILES for 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one is O=C1CC(c2nc3ccccc3n2Cc2cccc(Br)c2)CN1C1CCCCC1.
What is the InChIKey of 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one?
The InChIKey is QOFUNLLAQHDOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O/c25-19-8-6-7-17(13-19)15-28-22-12-5-4-11-21(22)26-24(28)18-14-23(29)27(16-18)20-9-2-1-3-10-20/h4-8,11-13,18,20H,1-3,9-10,14-16H2.
What are the key properties of 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one?
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one has a molecular weight of 452.40 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-cyclohexylpyrrolidin-2-one is sourced from PubChem (CID 17005304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).