4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one

C31H35N3O2 — CID 18889370

IUPAC4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
SMILESCCc1ccccc1N1CC(c2nc3ccccc3n2CCCCOc2c(C)cccc2C)CC1=O
InChIInChI=1S/C31H35N3O2/c1-4-24-14-5-7-16-27(24)34-21-25(20-29(34)35)31-32-26-15-6-8-17-28(26)33(31)18-9-10-19-36-30-22(2)12-11-13-23(30)3/h5-8,11-17,25H,4,9-10,18-21H2,1-3H3
InChIKeyDNQAORJLMDSFRD-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.60
Rot. Bonds9

About 4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one

4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one (PubChem CID 18889370) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
PubChem CID18889370
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
SMILESCCc1ccccc1N1CC(c2nc3ccccc3n2CCCCOc2c(C)cccc2C)CC1=O
InChIInChI=1S/C31H35N3O2/c1-4-24-14-5-7-16-27(24)34-21-25(20-29(34)35)31-32-26-15-6-8-17-28(26)33(31)18-9-10-19-36-30-22(2)12-11-13-23(30)3/h5-8,11-17,25H,4,9-10,18-21H2,1-3H3
InChIKeyDNQAORJLMDSFRD-UHFFFAOYSA-N
XLogP6.60
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.60
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-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 17002662
1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003872
(4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813469
4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889384
(4R)-4-(1-butylbenzimidazol-2-yl)-1-(2-ethylphenyl)pyrrolidin-2-one
CID 40692501
4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 17002828
4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17004050
4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 4754494
4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-naphthalen-1-ylpyrrolidin-2-one
CID 18811327
1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964956
1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride
CID 16957201

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one (CID 18889370) is 4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one is CCc1ccccc1N1CC(c2nc3ccccc3n2CCCCOc2c(C)cccc2C)CC1=O.
What is the InChIKey of 4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one?
The InChIKey is DNQAORJLMDSFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-4-24-14-5-7-16-27(24)34-21-25(20-29(34)35)31-32-26-15-6-8-17-28(26)33(31)18-9-10-19-36-30-22(2)12-11-13-23(30)3/h5-8,11-17,25H,4,9-10,18-21H2,1-3H3.
What are the key properties of 4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one?
4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one has a molecular weight of 481.64 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 18889370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).