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

C29H30BrN3O2 — CID 17004770

IUPAC1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OCCCCn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)cc1C
InChIInChI=1S/C29H30BrN3O2/c1-20-9-14-25(17-21(20)2)35-16-6-5-15-32-27-8-4-3-7-26(27)31-29(32)22-18-28(34)33(19-22)24-12-10-23(30)11-13-24/h3-4,7-14,17,22H,5-6,15-16,18-19H2,1-2H3
InChIKeyRTGVSQLJOUADSO-UHFFFAOYSA-N
MW532.48 g/mol
LogP6.80
Rot. Bonds8

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

1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17004770) has the molecular formula C29H30BrN3O2 and a molecular weight of 532.48 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17004770
Molecular FormulaC29H30BrN3O2
Molecular Weight532.48 g/mol
Exact Mass531.15
IUPAC Name1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OCCCCn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)cc1C
InChIInChI=1S/C29H30BrN3O2/c1-20-9-14-25(17-21(20)2)35-16-6-5-15-32-27-8-4-3-7-26(27)31-29(32)22-18-28(34)33(19-22)24-12-10-23(30)11-13-24/h3-4,7-14,17,22H,5-6,15-16,18-19H2,1-2H3
InChIKeyRTGVSQLJOUADSO-UHFFFAOYSA-N
XLogP6.80
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 56.80
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-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242710
1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004751
4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002579
1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004758
1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753823
1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003547
4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003707
1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753955
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 18889097
1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004372
(4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407277

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17004770) is 1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(OCCCCn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)cc1C.
What is the InChIKey of 1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is RTGVSQLJOUADSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O2/c1-20-9-14-25(17-21(20)2)35-16-6-5-15-32-27-8-4-3-7-26(27)31-29(32)22-18-28(34)33(19-22)24-12-10-23(30)11-13-24/h3-4,7-14,17,22H,5-6,15-16,18-19H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 532.48 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17004770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).