5-methyl-2-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]cyclohexyl]amino]benzonitrile

C26H32N4O2 — CID 58118273

IUPAC5-methyl-2-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]cyclohexyl]amino]benzonitrile
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccccc4)CC3)CC2)c(C#N)c1
InChIInChI=1S/C26H32N4O2/c1-20-7-12-25(21(17-20)18-27)28-22-8-10-24(11-9-22)32-19-26(31)30-15-13-29(14-16-30)23-5-3-2-4-6-23/h2-7,12,17,22,24,28H,8-11,13-16,19H2,1H3
InChIKeyHOYMJXXIZMZLTM-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.96
Rot. Bonds6

About 5-methyl-2-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]cyclohexyl]amino]benzonitrile

5-methyl-2-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]cyclohexyl]amino]benzonitrile (PubChem CID 58118273) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 5-methyl-2-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]cyclohexyl]amino]benzonitrile
PubChem CID58118273
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name5-methyl-2-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]cyclohexyl]amino]benzonitrile
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccccc4)CC3)CC2)c(C#N)c1
InChIInChI=1S/C26H32N4O2/c1-20-7-12-25(21(17-20)18-27)28-22-8-10-24(11-9-22)32-19-26(31)30-15-13-29(14-16-30)23-5-3-2-4-6-23/h2-7,12,17,22,24,28H,8-11,13-16,19H2,1H3
InChIKeyHOYMJXXIZMZLTM-UHFFFAOYSA-N
XLogP3.96
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]cyclohexyl]amino]benzonitrile?
The IUPAC name of 5-methyl-2-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]cyclohexyl]amino]benzonitrile (CID 58118273) is 5-methyl-2-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 5-methyl-2-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]cyclohexyl]amino]benzonitrile?
The canonical SMILES for 5-methyl-2-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]cyclohexyl]amino]benzonitrile is Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccccc4)CC3)CC2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]cyclohexyl]amino]benzonitrile?
The InChIKey is HOYMJXXIZMZLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-20-7-12-25(21(17-20)18-27)28-22-8-10-24(11-9-22)32-19-26(31)30-15-13-29(14-16-30)23-5-3-2-4-6-23/h2-7,12,17,22,24,28H,8-11,13-16,19H2,1H3.
What are the key properties of 5-methyl-2-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]cyclohexyl]amino]benzonitrile?
5-methyl-2-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]cyclohexyl]amino]benzonitrile has a molecular weight of 432.57 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 58118273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).