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

C16H21N3 — CID 79980097

IUPAC2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCN1CCN(C(C#N)c2ccc(C3CC3)cc2)CC1
InChIInChI=1S/C16H21N3/c1-18-8-10-19(11-9-18)16(12-17)15-6-4-14(5-7-15)13-2-3-13/h4-7,13,16H,2-3,8-11H2,1H3
InChIKeyMXDBKXDDXKXNKM-UHFFFAOYSA-N
MW255.37 g/mol
LogP2.38
Rot. Bonds3

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

2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile (PubChem CID 79980097) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
PubChem CID79980097
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCN1CCN(C(C#N)c2ccc(C3CC3)cc2)CC1
InChIInChI=1S/C16H21N3/c1-18-8-10-19(11-9-18)16(12-17)15-6-4-14(5-7-15)13-2-3-13/h4-7,13,16H,2-3,8-11H2,1H3
InChIKeyMXDBKXDDXKXNKM-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 ≤ 500255.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile (CID 79980097) is 2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile is CN1CCN(C(C#N)c2ccc(C3CC3)cc2)CC1.
What is the InChIKey of 2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is MXDBKXDDXKXNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-18-8-10-19(11-9-18)16(12-17)15-6-4-14(5-7-15)13-2-3-13/h4-7,13,16H,2-3,8-11H2,1H3.
What are the key properties of 2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 255.37 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-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 79980097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).