2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile

C14H17N3O — CID 63601066

IUPAC2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile
SMILESCCC1C(=O)NCCN1c1cc(C)ccc1C#N
InChIInChI=1S/C14H17N3O/c1-3-12-14(18)16-6-7-17(12)13-8-10(2)4-5-11(13)9-15/h4-5,8,12H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyGTWNIKUTHBAOIS-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.58
Rot. Bonds2

About 2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile

2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile (PubChem CID 63601066) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile
PubChem CID63601066
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile
SMILESCCC1C(=O)NCCN1c1cc(C)ccc1C#N
InChIInChI=1S/C14H17N3O/c1-3-12-14(18)16-6-7-17(12)13-8-10(2)4-5-11(13)9-15/h4-5,8,12H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyGTWNIKUTHBAOIS-UHFFFAOYSA-N
XLogP1.58
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbonitrile
CID 114287581
4-[2-(aminomethyl)-4-methylphenyl]-3-ethylpiperazin-2-one
CID 107926218
2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid
CID 81273949
4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one
CID 112647787
4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one
CID 55227245
4-(4-acetyl-2-fluorophenyl)-3-ethylpiperazin-2-one
CID 55216726
3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 63600980
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile
CID 81282167
4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one
CID 103590402
4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one
CID 114851218
2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile
CID 55217483
4-(2-amino-3-pyridinyl)-3-ethylpiperazin-2-one
CID 104540385

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile?
The IUPAC name of 2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile (CID 63601066) is 2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile.
What is the SMILES notation for 2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile?
The canonical SMILES for 2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile is CCC1C(=O)NCCN1c1cc(C)ccc1C#N.
What is the InChIKey of 2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile?
The InChIKey is GTWNIKUTHBAOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-3-12-14(18)16-6-7-17(12)13-8-10(2)4-5-11(13)9-15/h4-5,8,12H,3,6-7H2,1-2H3,(H,16,18).
What are the key properties of 2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile?
2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile has a molecular weight of 243.31 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile is sourced from PubChem (CID 63601066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).