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

C25H29N3O2 — CID 6491124

IUPAC4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1CC(c2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)CC1=O
InChIInChI=1S/C25H29N3O2/c1-4-12-27-17-20(16-24(27)29)25-26-22-8-5-6-9-23(22)28(25)13-7-14-30-21-11-10-18(2)19(3)15-21/h4-6,8-11,15,20H,1,7,12-14,16-17H2,2-3H3
InChIKeyWDLWYFSNEMKGCM-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.62
Rot. Bonds8

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

4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one (PubChem CID 6491124) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
PubChem CID6491124
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1CC(c2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)CC1=O
InChIInChI=1S/C25H29N3O2/c1-4-12-27-17-20(16-24(27)29)25-26-22-8-5-6-9-23(22)28(25)13-7-14-30-21-11-10-18(2)19(3)15-21/h4-6,8-11,15,20H,1,7,12-14,16-17H2,2-3H3
InChIKeyWDLWYFSNEMKGCM-UHFFFAOYSA-N
XLogP4.62
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 3161597
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 6491138
4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 3161594
1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242710
1-butyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16615154
4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002579
1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753823
1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004770
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
(4R)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812840
(4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812843

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of 4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one (CID 6491124) is 4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for 4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for 4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one is C=CCN1CC(c2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)CC1=O.
What is the InChIKey of 4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is WDLWYFSNEMKGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-4-12-27-17-20(16-24(27)29)25-26-22-8-5-6-9-23(22)28(25)13-7-14-30-21-11-10-18(2)19(3)15-21/h4-6,8-11,15,20H,1,7,12-14,16-17H2,2-3H3.
What are the key properties of 4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 403.53 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 6491124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).