4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde

C14H18N2O2 — CID 63597221

IUPAC4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1N1CCNC(=O)C1(C)C
InChIInChI=1S/C14H18N2O2/c1-10-8-11(9-17)4-5-12(10)16-7-6-15-13(18)14(16,2)3/h4-5,8-9H,6-7H2,1-3H3,(H,15,18)
InChIKeySUGFDLHMNWYZJW-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.52
Rot. Bonds2

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

4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde (PubChem CID 63597221) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde
PubChem CID63597221
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1N1CCNC(=O)C1(C)C
InChIInChI=1S/C14H18N2O2/c1-10-8-11(9-17)4-5-12(10)16-7-6-15-13(18)14(16,2)3/h4-5,8-9H,6-7H2,1-3H3,(H,15,18)
InChIKeySUGFDLHMNWYZJW-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde?
The IUPAC name of 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde (CID 63597221) is 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde.
What is the SMILES notation for 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde?
The canonical SMILES for 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde is Cc1cc(C=O)ccc1N1CCNC(=O)C1(C)C.
What is the InChIKey of 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde?
The InChIKey is SUGFDLHMNWYZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-8-11(9-17)4-5-12(10)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 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde?
4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-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 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde is sourced from PubChem (CID 63597221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).