4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one

C29H31N3O3 — CID 17003746

IUPAC4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
SMILESCCOc1ccccc1N1CC(c2nc3ccccc3n2CCOc2cccc(C)c2C)CC1=O
InChIInChI=1S/C29H31N3O3/c1-4-34-27-14-8-7-13-25(27)32-19-22(18-28(32)33)29-30-23-11-5-6-12-24(23)31(29)16-17-35-26-15-9-10-20(2)21(26)3/h5-15,22H,4,16-19H2,1-3H3
InChIKeyJYZUFXKZJRKWAJ-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.65
Rot. Bonds8

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

4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one (PubChem CID 17003746) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
PubChem CID17003746
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
SMILESCCOc1ccccc1N1CC(c2nc3ccccc3n2CCOc2cccc(C)c2C)CC1=O
InChIInChI=1S/C29H31N3O3/c1-4-34-27-14-8-7-13-25(27)32-19-22(18-28(32)33)29-30-23-11-5-6-12-24(23)31(29)16-17-35-26-15-9-10-20(2)21(26)3/h5-15,22H,4,16-19H2,1-3H3
InChIKeyJYZUFXKZJRKWAJ-UHFFFAOYSA-N
XLogP5.65
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,5-dimethylphenyl)pyrrolidin-2-one
CID 17003014
(4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 40964395
1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002892
1-(2-ethoxyphenyl)-4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18889343
4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 17003431
(4S)-4-(1-butylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 40698817
(4S)-1-(2-ethoxyphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7220273
1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005083
(4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698811
(4R)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698809
(4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 42108740
1-(2-ethoxyphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003765

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one (CID 17003746) is 4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one is CCOc1ccccc1N1CC(c2nc3ccccc3n2CCOc2cccc(C)c2C)CC1=O.
What is the InChIKey of 4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one?
The InChIKey is JYZUFXKZJRKWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-4-34-27-14-8-7-13-25(27)32-19-22(18-28(32)33)29-30-23-11-5-6-12-24(23)31(29)16-17-35-26-15-9-10-20(2)21(26)3/h5-15,22H,4,16-19H2,1-3H3.
What are the key properties of 4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one?
4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one has a molecular weight of 469.59 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17003746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).