4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one

C29H31N3O2 — CID 17002662

IUPAC4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
SMILESCc1ccccc1N1CC(c2nc3ccccc3n2CCCOc2c(C)cccc2C)CC1=O
InChIInChI=1S/C29H31N3O2/c1-20-10-4-6-14-25(20)32-19-23(18-27(32)33)29-30-24-13-5-7-15-26(24)31(29)16-9-17-34-28-21(2)11-8-12-22(28)3/h4-8,10-15,23H,9,16-19H2,1-3H3
InChIKeyXYAKPECLLXZLLQ-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.95
Rot. Bonds7

About 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one

4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one (PubChem CID 17002662) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
PubChem CID17002662
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
SMILESCc1ccccc1N1CC(c2nc3ccccc3n2CCCOc2c(C)cccc2C)CC1=O
InChIInChI=1S/C29H31N3O2/c1-20-10-4-6-14-25(20)32-19-23(18-27(32)33)29-30-24-13-5-7-15-26(24)31(29)16-9-17-34-28-21(2)11-8-12-22(28)3/h4-8,10-15,23H,9,16-19H2,1-3H3
InChIKeyXYAKPECLLXZLLQ-UHFFFAOYSA-N
XLogP5.95
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 40813705
4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889370
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 40813831
4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17004050
(4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813469
4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-naphthalen-1-ylpyrrolidin-2-one
CID 18811327
4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 17002680
4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 4754494
1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964956
1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003872
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 35179986
4-[1-(3-methylbutyl)benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 4274079

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one (CID 17002662) is 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one is Cc1ccccc1N1CC(c2nc3ccccc3n2CCCOc2c(C)cccc2C)CC1=O.
What is the InChIKey of 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?
The InChIKey is XYAKPECLLXZLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-20-10-4-6-14-25(20)32-19-23(18-27(32)33)29-30-24-13-5-7-15-26(24)31(29)16-9-17-34-28-21(2)11-8-12-22(28)3/h4-8,10-15,23H,9,16-19H2,1-3H3.
What are the key properties of 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?
4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one has a molecular weight of 453.59 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17002662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).