4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one

C30H33N3O — CID 18811110

IUPAC4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(c3nc4ccccc4n3Cc3ccc(C(C)(C)C)cc3)CC2=O)c(C)c1
InChIInChI=1S/C30H33N3O/c1-20-10-15-26(21(2)16-20)32-19-23(17-28(32)34)29-31-25-8-6-7-9-27(25)33(29)18-22-11-13-24(14-12-22)30(3,4)5/h6-16,23H,17-19H2,1-5H3
InChIKeyQHSQACWKHMJTJD-UHFFFAOYSA-N
MW451.61 g/mol
LogP6.52
Rot. Bonds4

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

4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one (PubChem CID 18811110) has the molecular formula C30H33N3O and a molecular weight of 451.61 g/mol. Its IUPAC name is 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
PubChem CID18811110
Molecular FormulaC30H33N3O
Molecular Weight451.61 g/mol
Exact Mass451.26
IUPAC Name4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(c3nc4ccccc4n3Cc3ccc(C(C)(C)C)cc3)CC2=O)c(C)c1
InChIInChI=1S/C30H33N3O/c1-20-10-15-26(21(2)16-20)32-19-23(17-28(32)34)29-31-25-8-6-7-9-27(25)33(29)18-22-11-13-24(14-12-22)30(3,4)5/h6-16,23H,17-19H2,1-5H3
InChIKeyQHSQACWKHMJTJD-UHFFFAOYSA-N
XLogP6.52
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 4753766
4-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 18811104
(4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 7080350
4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 3737057
(4R)-1-(4-methylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40504930
4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
CID 18889226
(4R)-4-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 39116042
(4S)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 25338479
(4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40513720
1-(2,4-dimethylphenyl)-4-[1-(3-phenylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 2959864
(4S)-1-(2-methylphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 7010943
4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 17002914

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one (CID 18811110) is 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC(c3nc4ccccc4n3Cc3ccc(C(C)(C)C)cc3)CC2=O)c(C)c1.
What is the InChIKey of 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one?
The InChIKey is QHSQACWKHMJTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O/c1-20-10-15-26(21(2)16-20)32-19-23(17-28(32)34)29-31-25-8-6-7-9-27(25)33(29)18-22-11-13-24(14-12-22)30(3,4)5/h6-16,23H,17-19H2,1-5H3.
What are the key properties of 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one?
4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one has a molecular weight of 451.61 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 18811110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).