1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one

C27H35N3O — CID 17004183

IUPAC1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESCCCCCCCCn1c(C2CC(=O)N(c3cc(C)cc(C)c3)C2)nc2ccccc21
InChIInChI=1S/C27H35N3O/c1-4-5-6-7-8-11-14-29-25-13-10-9-12-24(25)28-27(29)22-18-26(31)30(19-22)23-16-20(2)15-21(3)17-23/h9-10,12-13,15-17,22H,4-8,11,14,18-19H2,1-3H3
InChIKeyHXKGMOMHSYKBPI-UHFFFAOYSA-N
MW417.60 g/mol
LogP6.53
Rot. Bonds9

About 1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one

1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one (PubChem CID 17004183) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one
PubChem CID17004183
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESCCCCCCCCn1c(C2CC(=O)N(c3cc(C)cc(C)c3)C2)nc2ccccc21
InChIInChI=1S/C27H35N3O/c1-4-5-6-7-8-11-14-29-25-13-10-9-12-24(25)28-27(29)22-18-26(31)30(19-22)23-16-20(2)15-21(3)17-23/h9-10,12-13,15-17,22H,4-8,11,14,18-19H2,1-3H3
InChIKeyHXKGMOMHSYKBPI-UHFFFAOYSA-N
XLogP6.53
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one
CID 94371555
1-(4-methylphenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 3841215
1-(4-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 18889124
1-(4-chlorophenyl)-4-(1-nonylbenzimidazol-2-yl)pyrrolidin-2-one
CID 18889044
1-(4-chlorophenyl)-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 18889038
(4S)-1-(3,5-dimethylphenyl)-4-(1-ethylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7136839
(4S)-1-(4-fluorophenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698975
(4S)-1-(2,6-dimethylphenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 27407290
1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 19242434
4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one
CID 17002249
1-(3-methoxyphenyl)-4-(1-nonylbenzimidazol-2-yl)pyrrolidin-2-one
CID 5188387
(4R)-1-(3,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7080614

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one (CID 17004183) is 1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one is CCCCCCCCn1c(C2CC(=O)N(c3cc(C)cc(C)c3)C2)nc2ccccc21.
What is the InChIKey of 1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is HXKGMOMHSYKBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-4-5-6-7-8-11-14-29-25-13-10-9-12-24(25)28-27(29)22-18-26(31)30(19-22)23-16-20(2)15-21(3)17-23/h9-10,12-13,15-17,22H,4-8,11,14,18-19H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one?
1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 417.60 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 17004183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).