4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one

C24H27N3O2 — CID 3161597

IUPAC4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1CC(c2nc3ccccc3n2CCOc2ccc(C)c(C)c2)CC1=O
InChIInChI=1S/C24H27N3O2/c1-4-11-26-16-19(15-23(26)28)24-25-21-7-5-6-8-22(21)27(24)12-13-29-20-10-9-17(2)18(3)14-20/h4-10,14,19H,1,11-13,15-16H2,2-3H3
InChIKeyBEEVUFQCTZAWSK-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.23
Rot. Bonds7

About 4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one

4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one (PubChem CID 3161597) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
PubChem CID3161597
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1CC(c2nc3ccccc3n2CCOc2ccc(C)c(C)c2)CC1=O
InChIInChI=1S/C24H27N3O2/c1-4-11-26-16-19(15-23(26)28)24-25-21-7-5-6-8-22(21)27(24)12-13-29-20-10-9-17(2)18(3)14-20/h4-10,14,19H,1,11-13,15-16H2,2-3H3
InChIKeyBEEVUFQCTZAWSK-UHFFFAOYSA-N
XLogP4.23
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 6491124
4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 3161594
4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002579
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 6491138
(4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407277
4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-ethylpyrrolidin-2-one
CID 17002423
4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005745
(4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 92902278
(4R)-4-[1-[(2R)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 92902281
(4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 27408145
4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003707
1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003547

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of 4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one (CID 3161597) is 4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for 4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for 4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one is C=CCN1CC(c2nc3ccccc3n2CCOc2ccc(C)c(C)c2)CC1=O.
What is the InChIKey of 4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is BEEVUFQCTZAWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-4-11-26-16-19(15-23(26)28)24-25-21-7-5-6-8-22(21)27(24)12-13-29-20-10-9-17(2)18(3)14-20/h4-10,14,19H,1,11-13,15-16H2,2-3H3.
What are the key properties of 4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 389.50 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 3161597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).