1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H31N3O3 — CID 17004372

IUPAC1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1cccc(OCCCn2c(C3CC(=O)N(c4ccc(C)c(C)c4)C3)nc3ccccc32)c1
InChIInChI=1S/C29H31N3O3/c1-20-12-13-23(16-21(20)2)32-19-22(17-28(32)33)29-30-26-10-4-5-11-27(26)31(29)14-7-15-35-25-9-6-8-24(18-25)34-3/h4-6,8-13,16,18,22H,7,14-15,17,19H2,1-3H3
InChIKeyBQPLYAZJAIFLKM-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.65
Rot. Bonds8

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

1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17004372) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17004372
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1cccc(OCCCn2c(C3CC(=O)N(c4ccc(C)c(C)c4)C3)nc3ccccc32)c1
InChIInChI=1S/C29H31N3O3/c1-20-12-13-23(16-21(20)2)32-19-22(17-28(32)33)29-30-26-10-4-5-11-27(26)31(29)14-7-15-35-25-9-6-8-24(18-25)34-3/h4-6,8-13,16,18,22H,7,14-15,17,19H2,1-3H3
InChIKeyBQPLYAZJAIFLKM-UHFFFAOYSA-N
XLogP5.65
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753823
1-(3,5-dimethylphenyl)-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004261
1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003856
4-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002555
1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242710
4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 17004361
(4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812303
1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004770
4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 17003941
(4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407277
1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004751
(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40852493

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17004372) is 1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1cccc(OCCCn2c(C3CC(=O)N(c4ccc(C)c(C)c4)C3)nc3ccccc32)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is BQPLYAZJAIFLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-20-12-13-23(16-21(20)2)32-19-22(17-28(32)33)29-30-26-10-4-5-11-27(26)31(29)14-7-15-35-25-9-6-8-24(18-25)34-3/h4-6,8-13,16,18,22H,7,14-15,17,19H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 469.59 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17004372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).