1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one

C22H21N3O — CID 4753961

IUPAC1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESC#CCn1c(C2CC(=O)N(c3cccc(C)c3C)C2)nc2ccccc21
InChIInChI=1S/C22H21N3O/c1-4-12-24-20-10-6-5-9-18(20)23-22(24)17-13-21(26)25(14-17)19-11-7-8-15(2)16(19)3/h1,5-11,17H,12-14H2,2-3H3
InChIKeyYFTRNWVXUVKZMC-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.81
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one

1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one (PubChem CID 4753961) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
PubChem CID4753961
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESC#CCn1c(C2CC(=O)N(c3cccc(C)c3C)C2)nc2ccccc21
InChIInChI=1S/C22H21N3O/c1-4-12-24-20-10-6-5-9-18(20)23-22(24)17-13-21(26)25(14-17)19-11-7-8-15(2)16(19)3/h1,5-11,17H,12-14H2,2-3H3
InChIKeyYFTRNWVXUVKZMC-UHFFFAOYSA-N
XLogP3.81
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698808
(4R)-1-(2-bromophenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080570
(4R)-4-(1-butylbenzimidazol-2-yl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 7080488
1-(2,3-dimethylphenyl)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753991
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 17002753
1-(2,3-dimethylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002765
(4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080640
4-(1-ethylbenzimidazol-2-yl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 4293513
(4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814582
4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 17002828
(4R)-4-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 7011738
1-(2-methylphenyl)-4-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17002642

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one (CID 4753961) is 1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one is C#CCn1c(C2CC(=O)N(c3cccc(C)c3C)C2)nc2ccccc21.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is YFTRNWVXUVKZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-4-12-24-20-10-6-5-9-18(20)23-22(24)17-13-21(26)25(14-17)19-11-7-8-15(2)16(19)3/h1,5-11,17H,12-14H2,2-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 343.43 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 4753961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).