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

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Related Compounds

2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile
CID 112539509
(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 51675076
2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540214
2-(4-methylpiperazin-1-yl)-2-quinolin-6-ylacetonitrile
CID 65420095
5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
CID 65420538
2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65419662
2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile;hydrochloride
CID 45261293
2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile
CID 84757083
2-(3-chlorophenyl)-2-(4-propylpiperazin-1-yl)acetonitrile
CID 112539255
2-[3-(1-methylpiperidin-4-yl)phenyl]butan-1-amine
CID 116988906
3-methyl-2-[3-(1-methylpiperidin-4-yl)phenyl]butan-1-ol
CID 116988907
2-amino-2-[3-(1-methylpiperidin-4-yl)phenyl]acetic acid
CID 117374139

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).