2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile

C16H21N3 — CID 79980179

IUPAC2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCN1CCN(C(C#N)c2cccc(C3CC3)c2)CC1
InChIInChI=1S/C16H21N3/c1-18-7-9-19(10-8-18)16(12-17)15-4-2-3-14(11-15)13-5-6-13/h2-4,11,13,16H,5-10H2,1H3
InChIKeyCWTOFACPWHATFN-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.38
Rot. Bonds3

About 2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile

2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile (PubChem CID 79980179) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
PubChem CID79980179
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCN1CCN(C(C#N)c2cccc(C3CC3)c2)CC1
InChIInChI=1S/C16H21N3/c1-18-7-9-19(10-8-18)16(12-17)15-4-2-3-14(11-15)13-5-6-13/h2-4,11,13,16H,5-10H2,1H3
InChIKeyCWTOFACPWHATFN-UHFFFAOYSA-N
XLogP2.38
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-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

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile (CID 79980179) is 2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile is CN1CCN(C(C#N)c2cccc(C3CC3)c2)CC1.
What is the InChIKey of 2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is CWTOFACPWHATFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-18-7-9-19(10-8-18)16(12-17)15-4-2-3-14(11-15)13-5-6-13/h2-4,11,13,16H,5-10H2,1H3.
What are the key properties of 2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 79980179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).