2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile

C22H23N3O2 — CID 3442669

IUPAC2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile
SMILESCc1cc(OCC(=O)C(C#N)c2nc3ccccc3n2C)ccc1C(C)C
InChIInChI=1S/C22H23N3O2/c1-14(2)17-10-9-16(11-15(17)3)27-13-21(26)18(12-23)22-24-19-7-5-6-8-20(19)25(22)4/h5-11,14,18H,13H2,1-4H3
InChIKeyKRLNYJZUZNPBJG-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.26
Rot. Bonds6

About 2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile

2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile (PubChem CID 3442669) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile
PubChem CID3442669
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile
SMILESCc1cc(OCC(=O)C(C#N)c2nc3ccccc3n2C)ccc1C(C)C
InChIInChI=1S/C22H23N3O2/c1-14(2)17-10-9-16(11-15(17)3)27-13-21(26)18(12-23)22-24-19-7-5-6-8-20(19)25(22)4/h5-11,14,18H,13H2,1-4H3
InChIKeyKRLNYJZUZNPBJG-UHFFFAOYSA-N
XLogP4.26
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile
CID 4600376
2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile
CID 78869234
5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
CID 87011599
2-(1-methylbenzimidazol-2-yl)-3-(3-methylfuran-2-yl)-3-oxopropanenitrile
CID 78869257
(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile
CID 132969255
1-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 46741015
2-(4-ethoxyphenyl)-N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 95772905
N-[1-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]propanamide
CID 16968651
(2R)-2-(1-methylbenzimidazol-2-yl)-3-(1-methylbenzimidazol-5-yl)-3-oxopropanenitrile
CID 97254457
(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 25390317
3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-methylbenzamide
CID 71869463
N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]-2-phenoxyacetamide
CID 16971807

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile?
The IUPAC name of 2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile (CID 3442669) is 2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile.
What is the SMILES notation for 2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile?
The canonical SMILES for 2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile is Cc1cc(OCC(=O)C(C#N)c2nc3ccccc3n2C)ccc1C(C)C.
What is the InChIKey of 2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile?
The InChIKey is KRLNYJZUZNPBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14(2)17-10-9-16(11-15(17)3)27-13-21(26)18(12-23)22-24-19-7-5-6-8-20(19)25(22)4/h5-11,14,18H,13H2,1-4H3.
What are the key properties of 2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile?
2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile has a molecular weight of 361.45 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile is sourced from PubChem (CID 3442669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).