(2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile

C18H27N3 — CID 97317487

IUPAC(2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile
SMILESCc1ccc(CCN2CCN([C@@H](C#N)C(C)C)CC2)cc1
InChIInChI=1S/C18H27N3/c1-15(2)18(14-19)21-12-10-20(11-13-21)9-8-17-6-4-16(3)5-7-17/h4-7,15,18H,8-13H2,1-3H3/t18-/m0/s1
InChIKeyFOSJJRBXRHBRTL-SFHVURJKSA-N
MW285.44 g/mol
LogP2.70
Rot. Bonds5

About (2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile

(2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile (PubChem CID 97317487) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is (2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name(2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile
PubChem CID97317487
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name(2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile
SMILESCc1ccc(CCN2CCN([C@@H](C#N)C(C)C)CC2)cc1
InChIInChI=1S/C18H27N3/c1-15(2)18(14-19)21-12-10-20(11-13-21)9-8-17-6-4-16(3)5-7-17/h4-7,15,18H,8-13H2,1-3H3/t18-/m0/s1
InChIKeyFOSJJRBXRHBRTL-SFHVURJKSA-N
XLogP2.70
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile?
The IUPAC name of (2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile (CID 97317487) is (2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for (2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for (2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile is Cc1ccc(CCN2CCN([C@@H](C#N)C(C)C)CC2)cc1.
What is the InChIKey of (2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile?
The InChIKey is FOSJJRBXRHBRTL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27N3/c1-15(2)18(14-19)21-12-10-20(11-13-21)9-8-17-6-4-16(3)5-7-17/h4-7,15,18H,8-13H2,1-3H3/t18-/m0/s1.
What are the key properties of (2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile?
(2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile has a molecular weight of 285.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 97317487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).