2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde

C14H18N2O2 — CID 114054221

IUPAC2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde
SMILESCc1ccc(N2CCNC(=O)C2(C)C)c(C=O)c1
InChIInChI=1S/C14H18N2O2/c1-10-4-5-12(11(8-10)9-17)16-7-6-15-13(18)14(16,2)3/h4-5,8-9H,6-7H2,1-3H3,(H,15,18)
InChIKeyCEOZKNXUOGMFKS-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.52
Rot. Bonds2

About 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde

2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde (PubChem CID 114054221) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde
PubChem CID114054221
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde
SMILESCc1ccc(N2CCNC(=O)C2(C)C)c(C=O)c1
InChIInChI=1S/C14H18N2O2/c1-10-4-5-12(11(8-10)9-17)16-7-6-15-13(18)14(16,2)3/h4-5,8-9H,6-7H2,1-3H3,(H,15,18)
InChIKeyCEOZKNXUOGMFKS-UHFFFAOYSA-N
XLogP1.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde 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

2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid
CID 63605930
4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde
CID 63597221
4-(2-amino-4-fluorophenyl)-3,3-dimethylpiperazin-2-one
CID 63596156
4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one
CID 113315772
3-bromo-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile
CID 82797520
4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3,3-dimethylpiperazin-2-one
CID 78946531
4-[2-(1-aminoethyl)-4-fluorophenyl]-3,3-dimethylpiperazin-2-one
CID 55216696
4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one
CID 63600740
5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 63606090
methyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
CID 63601599
2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-fluorobenzenecarbothioamide
CID 55233106
4-(5-aminoquinolin-6-yl)-3,3-dimethylpiperazin-2-one
CID 63596512

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde?
The IUPAC name of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde (CID 114054221) is 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde.
What is the SMILES notation for 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde?
The canonical SMILES for 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde is Cc1ccc(N2CCNC(=O)C2(C)C)c(C=O)c1.
What is the InChIKey of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde?
The InChIKey is CEOZKNXUOGMFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-4-5-12(11(8-10)9-17)16-7-6-15-13(18)14(16,2)3/h4-5,8-9H,6-7H2,1-3H3,(H,15,18).
What are the key properties of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde?
2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde has a molecular weight of 246.31 g/mol, XLogP of 1.52, 2 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)-5-methylbenzaldehyde is sourced from PubChem (CID 114054221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).