2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile

C14H17N3O2 — CID 28705312

IUPAC2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
SMILESCOc1ccc(C(=O)N2CCN(CC#N)CC2)cc1
InChIInChI=1S/C14H17N3O2/c1-19-13-4-2-12(3-5-13)14(18)17-10-8-16(7-6-15)9-11-17/h2-5H,7-11H2,1H3
InChIKeyTWMZVKYSKQQJSV-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.98
Rot. Bonds3

About 2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile

2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 28705312) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
PubChem CID28705312
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
SMILESCOc1ccc(C(=O)N2CCN(CC#N)CC2)cc1
InChIInChI=1S/C14H17N3O2/c1-19-13-4-2-12(3-5-13)14(18)17-10-8-16(7-6-15)9-11-17/h2-5H,7-11H2,1H3
InChIKeyTWMZVKYSKQQJSV-UHFFFAOYSA-N
XLogP0.98
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile 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

2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705306
2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 60728604
2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile
CID 62646440
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366218
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705338
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720
2-[4-(4-chloro-3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 115694750
2-[4-(cyanomethyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 586701
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4651067
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile (CID 28705312) is 2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile is COc1ccc(C(=O)N2CCN(CC#N)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is TWMZVKYSKQQJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-19-13-4-2-12(3-5-13)14(18)17-10-8-16(7-6-15)9-11-17/h2-5H,7-11H2,1H3.
What are the key properties of 2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile?
2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 259.31 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 28705312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).