2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile

C16H27N3O — CID 63596308

IUPAC2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(N2CCNC(=O)C2(C)C)C1
InChIInChI=1S/C16H27N3O/c1-4-5-12-6-7-13(11-17)14(10-12)19-9-8-18-15(20)16(19,2)3/h12-14H,4-10H2,1-3H3,(H,18,20)
InChIKeyWTLGLNGAFLPTRW-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.31
Rot. Bonds3

About 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile

2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile (PubChem CID 63596308) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile
PubChem CID63596308
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(N2CCNC(=O)C2(C)C)C1
InChIInChI=1S/C16H27N3O/c1-4-5-12-6-7-13(11-17)14(10-12)19-9-8-18-15(20)16(19,2)3/h12-14H,4-10H2,1-3H3,(H,18,20)
InChIKeyWTLGLNGAFLPTRW-UHFFFAOYSA-N
XLogP2.31
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile (CID 63596308) is 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)C(N2CCNC(=O)C2(C)C)C1.
What is the InChIKey of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile?
The InChIKey is WTLGLNGAFLPTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-5-12-6-7-13(11-17)14(10-12)19-9-8-18-15(20)16(19,2)3/h12-14H,4-10H2,1-3H3,(H,18,20).
What are the key properties of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile?
2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile has a molecular weight of 277.41 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 63596308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).