(4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one

C27H27N3O — CID 51430290

IUPAC(4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(C)c(N2C[C@@H](c3nc4ccccc4n3CCc3ccccc3)CC2=O)c1
InChIInChI=1S/C27H27N3O/c1-19-12-13-20(2)25(16-19)30-18-22(17-26(30)31)27-28-23-10-6-7-11-24(23)29(27)15-14-21-8-4-3-5-9-21/h3-13,16,22H,14-15,17-18H2,1-2H3/t22-/m0/s1
InChIKeyZIGAMRAEKZVZLC-QFIPXVFZSA-N
MW409.53 g/mol
LogP5.42
Rot. Bonds5

About (4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one

(4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 51430290) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is (4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID51430290
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name(4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(C)c(N2C[C@@H](c3nc4ccccc4n3CCc3ccccc3)CC2=O)c1
InChIInChI=1S/C27H27N3O/c1-19-12-13-20(2)25(16-19)30-18-22(17-26(30)31)27-28-23-10-6-7-11-24(23)29(27)15-14-21-8-4-3-5-9-21/h3-13,16,22H,14-15,17-18H2,1-2H3/t22-/m0/s1
InChIKeyZIGAMRAEKZVZLC-QFIPXVFZSA-N
XLogP5.42
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-1-(2-methylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7011056
1-(2,5-dimethylphenyl)-4-(1-ethylbenzimidazol-2-yl)pyrrolidin-2-one
CID 4753906
(4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40812682
(4R)-1-(3,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7080614
(4R)-1-(2,5-dimethylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
CID 6941306
1-(3,4-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 4753812
1-(2,5-dimethylphenyl)-4-(1-phenacylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17003107
(4S)-1-(2-methoxyphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7010928
4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,5-dimethylphenyl)pyrrolidin-2-one
CID 17003014
(4S)-1-methyl-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 39115849
(4S)-1-(2-ethoxyphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7220273
2-[2-[1-(2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 17003086

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one (CID 51430290) is (4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(C)c(N2C[C@@H](c3nc4ccccc4n3CCc3ccccc3)CC2=O)c1.
What is the InChIKey of (4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is ZIGAMRAEKZVZLC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27N3O/c1-19-12-13-20(2)25(16-19)30-18-22(17-26(30)31)27-28-23-10-6-7-11-24(23)29(27)15-14-21-8-4-3-5-9-21/h3-13,16,22H,14-15,17-18H2,1-2H3/t22-/m0/s1.
What are the key properties of (4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 409.53 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 51430290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).