1-(2,6-dimethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one

C27H27N3O2 — CID 17003148

IUPAC1-(2,6-dimethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(Cn2c(C3CC(=O)N(c4c(C)cccc4C)C3)nc3ccccc32)cc1
InChIInChI=1S/C27H27N3O2/c1-18-7-6-8-19(2)26(18)30-17-21(15-25(30)31)27-28-23-9-4-5-10-24(23)29(27)16-20-11-13-22(32-3)14-12-20/h4-14,21H,15-17H2,1-3H3
InChIKeyCFEMJJKJEZCBNC-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.23
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2,6-dimethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17003148) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17003148
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name1-(2,6-dimethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(Cn2c(C3CC(=O)N(c4c(C)cccc4C)C3)nc3ccccc32)cc1
InChIInChI=1S/C27H27N3O2/c1-18-7-6-8-19(2)26(18)30-17-21(15-25(30)31)27-28-23-9-4-5-10-24(23)29(27)16-20-11-13-22(32-3)14-12-20/h4-14,21H,15-17H2,1-3H3
InChIKeyCFEMJJKJEZCBNC-UHFFFAOYSA-N
XLogP5.23
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40792530
1-(3-chlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004120
4-(1-benzylbenzimidazol-2-yl)-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 4242932
(4S)-1-(3-methoxyphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 7011032
(4R)-1-(3-methoxyphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 7011033
4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
CID 17002259
(4S)-1-(4-ethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 35180053
(4S)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 7011791
1-(2,5-dimethoxyphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4754280
(4S)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 40836190
(4R)-1-(4-methoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812436
1-(2,6-dimethylphenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003176

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2,6-dimethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17003148) is 1-(2,6-dimethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccc(Cn2c(C3CC(=O)N(c4c(C)cccc4C)C3)nc3ccccc32)cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is CFEMJJKJEZCBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-18-7-6-8-19(2)26(18)30-17-21(15-25(30)31)27-28-23-9-4-5-10-24(23)29(27)16-20-11-13-22(32-3)14-12-20/h4-14,21H,15-17H2,1-3H3.
What are the key properties of 1-(2,6-dimethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(2,6-dimethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 425.53 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17003148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).