3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile

C17H21N3O2 — CID 110817697

IUPAC3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
SMILESCC(C)CC(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C17H21N3O2/c1-13(2)10-16(21)19-6-8-20(9-7-19)17(22)15-5-3-4-14(11-15)12-18/h3-5,11,13H,6-10H2,1-2H3
InChIKeyCAWNOXKQGVEPEA-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.89
Rot. Bonds3

About 3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile

3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile (PubChem CID 110817697) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
PubChem CID110817697
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
SMILESCC(C)CC(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C17H21N3O2/c1-13(2)10-16(21)19-6-8-20(9-7-19)17(22)15-5-3-4-14(11-15)12-18/h3-5,11,13H,6-10H2,1-2H3
InChIKeyCAWNOXKQGVEPEA-UHFFFAOYSA-N
XLogP1.89
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]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

3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817851
2-[4-(3-cyanobenzoyl)piperazin-1-yl]propanamide
CID 110750457
3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
CID 110797181
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110365981
N-butan-2-yl-2-[4-(3-cyanobenzoyl)piperazin-1-yl]acetamide
CID 134043760
3-(3-methylbutanoyl)benzonitrile
CID 58853951
3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
CID 63656587
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile
CID 110365202
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile (CID 110817697) is 3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile is CC(C)CC(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is CAWNOXKQGVEPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13(2)10-16(21)19-6-8-20(9-7-19)17(22)15-5-3-4-14(11-15)12-18/h3-5,11,13H,6-10H2,1-2H3.
What are the key properties of 3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile?
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 299.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 110817697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).