(2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile

C20H31N3 — CID 92763456

IUPAC(2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile
SMILESCc1ccccc1[C@@](C#N)(CCCN1CCN(C)CC1)C(C)C
InChIInChI=1S/C20H31N3/c1-17(2)20(16-21,19-9-6-5-8-18(19)3)10-7-11-23-14-12-22(4)13-15-23/h5-6,8-9,17H,7,10-15H2,1-4H3/t20-/m1/s1
InChIKeyWBZFOKDFGOKDEL-HXUWFJFHSA-N
MW313.49 g/mol
LogP3.44
Rot. Bonds6

About (2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile

(2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile (PubChem CID 92763456) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is (2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name(2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile
PubChem CID92763456
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name(2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile
SMILESCc1ccccc1[C@@](C#N)(CCCN1CCN(C)CC1)C(C)C
InChIInChI=1S/C20H31N3/c1-17(2)20(16-21,19-9-6-5-8-18(19)3)10-7-11-23-14-12-22(4)13-15-23/h5-6,8-9,17H,7,10-15H2,1-4H3/t20-/m1/s1
InChIKeyWBZFOKDFGOKDEL-HXUWFJFHSA-N
XLogP3.44
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile?
The IUPAC name of (2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile (CID 92763456) is (2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for (2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for (2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile is Cc1ccccc1[C@@](C#N)(CCCN1CCN(C)CC1)C(C)C.
What is the InChIKey of (2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile?
The InChIKey is WBZFOKDFGOKDEL-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H31N3/c1-17(2)20(16-21,19-9-6-5-8-18(19)3)10-7-11-23-14-12-22(4)13-15-23/h5-6,8-9,17H,7,10-15H2,1-4H3/t20-/m1/s1.
What are the key properties of (2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile?
(2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile has a molecular weight of 313.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 92763456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).