3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal

C14H18N2O2 — CID 117368103

IUPAC3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal
SMILESCN1CCN(c2ccc(CCC=O)cc2)CC1=O
InChIInChI=1S/C14H18N2O2/c1-15-8-9-16(11-14(15)18)13-6-4-12(5-7-13)3-2-10-17/h4-7,10H,2-3,8-9,11H2,1H3
InChIKeyABIAYQHQCQYNTO-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.10
Rot. Bonds4

About 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal

3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal (PubChem CID 117368103) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal.

Molecular Properties

Compound Name3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal
PubChem CID117368103
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal
SMILESCN1CCN(c2ccc(CCC=O)cc2)CC1=O
InChIInChI=1S/C14H18N2O2/c1-15-8-9-16(11-14(15)18)13-6-4-12(5-7-13)3-2-10-17/h4-7,10H,2-3,8-9,11H2,1H3
InChIKeyABIAYQHQCQYNTO-UHFFFAOYSA-N
XLogP1.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal?
The IUPAC name of 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal (CID 117368103) is 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal.
What is the SMILES notation for 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal?
The canonical SMILES for 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal is CN1CCN(c2ccc(CCC=O)cc2)CC1=O.
What is the InChIKey of 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal?
The InChIKey is ABIAYQHQCQYNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-15-8-9-16(11-14(15)18)13-6-4-12(5-7-13)3-2-10-17/h4-7,10H,2-3,8-9,11H2,1H3.
What are the key properties of 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal?
3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal has a molecular weight of 246.31 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal is sourced from PubChem (CID 117368103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).