1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C28H28BrN3O2 — CID 19242710

IUPAC1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OCCCn2c(C3CC(=O)N(c4cccc(Br)c4)C3)nc3ccccc32)cc1C
InChIInChI=1S/C28H28BrN3O2/c1-19-11-12-24(15-20(19)2)34-14-6-13-31-26-10-4-3-9-25(26)30-28(31)21-16-27(33)32(18-21)23-8-5-7-22(29)17-23/h3-5,7-12,15,17,21H,6,13-14,16,18H2,1-2H3
InChIKeyQMPPYXUXVVFWQH-UHFFFAOYSA-N
MW518.46 g/mol
LogP6.41
Rot. Bonds7

About 1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 19242710) has the molecular formula C28H28BrN3O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID19242710
Molecular FormulaC28H28BrN3O2
Molecular Weight518.46 g/mol
Exact Mass517.14
IUPAC Name1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OCCCn2c(C3CC(=O)N(c4cccc(Br)c4)C3)nc3ccccc32)cc1C
InChIInChI=1S/C28H28BrN3O2/c1-19-11-12-24(15-20(19)2)34-14-6-13-31-26-10-4-3-9-25(26)30-28(31)21-16-27(33)32(18-21)23-8-5-7-22(29)17-23/h3-5,7-12,15,17,21H,6,13-14,16,18H2,1-2H3
InChIKeyQMPPYXUXVVFWQH-UHFFFAOYSA-N
XLogP6.41
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004770
1-(3-bromophenyl)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242712
1-(3-bromophenyl)-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242714
(4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407277
1-(3-bromophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 19242591
4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002579
1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242677
1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753823
1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004372
4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
CID 18889198
1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004751
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 19242710) is 1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(OCCCn2c(C3CC(=O)N(c4cccc(Br)c4)C3)nc3ccccc32)cc1C.
What is the InChIKey of 1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is QMPPYXUXVVFWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O2/c1-19-11-12-24(15-20(19)2)34-14-6-13-31-26-10-4-3-9-25(26)30-28(31)21-16-27(33)32(18-21)23-8-5-7-22(29)17-23/h3-5,7-12,15,17,21H,6,13-14,16,18H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 518.46 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 19242710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).