4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C18H25N3O — CID 31118938

IUPAC4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCC(C)CC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H25N3O/c1-15(2)12-18(22)21-9-3-8-20(10-11-21)14-17-6-4-16(13-19)5-7-17/h4-7,15H,3,8-12,14H2,1-2H3
InChIKeyBQZABZGWVCHZSZ-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.64
Rot. Bonds4

About 4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 31118938) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID31118938
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCC(C)CC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H25N3O/c1-15(2)12-18(22)21-9-3-8-20(10-11-21)14-17-6-4-16(13-19)5-7-17/h4-7,15H,3,8-12,14H2,1-2H3
InChIKeyBQZABZGWVCHZSZ-UHFFFAOYSA-N
XLogP2.64
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile 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-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350774
4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56812769
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55928798
4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342765
4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118771
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
4-[[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94112792
4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118847
4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile
CID 78841844
4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 9109359

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 31118938) is 4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile is CC(C)CC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is BQZABZGWVCHZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-15(2)12-18(22)21-9-3-8-20(10-11-21)14-17-6-4-16(13-19)5-7-17/h4-7,15H,3,8-12,14H2,1-2H3.
What are the key properties of 4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 299.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 31118938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).