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

C15H20N2O2 — CID 117405171

IUPAC3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]butanal
SMILESCC(CC=O)c1ccc(N2CCN(C)C(=O)C2)cc1
InChIInChI=1S/C15H20N2O2/c1-12(7-10-18)13-3-5-14(6-4-13)17-9-8-16(2)15(19)11-17/h3-6,10,12H,7-9,11H2,1-2H3
InChIKeyPHYZNGJZXSZXJD-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.66
Rot. Bonds4

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

3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]butanal (PubChem CID 117405171) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]butanal.

Molecular Properties

Compound Name3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]butanal
PubChem CID117405171
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]butanal
SMILESCC(CC=O)c1ccc(N2CCN(C)C(=O)C2)cc1
InChIInChI=1S/C15H20N2O2/c1-12(7-10-18)13-3-5-14(6-4-13)17-9-8-16(2)15(19)11-17/h3-6,10,12H,7-9,11H2,1-2H3
InChIKeyPHYZNGJZXSZXJD-UHFFFAOYSA-N
XLogP1.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.66
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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Related Compounds

4-[4-[(1S)-1-aminoethyl]phenyl]-1-methylpiperazin-2-one
CID 78997047
4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one
CID 64693857
3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal
CID 117368103
N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]formamide
CID 130280941
4-[4-[(dimethylamino)methyl]phenyl]-1-methylpiperazin-2-one
CID 171624506
4-[4-(2-hydroxyethyl)phenyl]-1-methylpiperazin-2-one
CID 117340746
4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile
CID 64681400
4-[4-(aminooxymethyl)phenyl]-1-methylpiperazin-2-one
CID 117342549
4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione
CID 117410361
1-methyl-4-[4-[2-(methylamino)ethyl]phenyl]piperazin-2-one
CID 117371591
3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal
CID 117415586
4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one
CID 64693226

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]butanal?
The IUPAC name of 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]butanal (CID 117405171) is 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]butanal.
What is the SMILES notation for 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]butanal?
The canonical SMILES for 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]butanal is CC(CC=O)c1ccc(N2CCN(C)C(=O)C2)cc1.
What is the InChIKey of 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]butanal?
The InChIKey is PHYZNGJZXSZXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12(7-10-18)13-3-5-14(6-4-13)17-9-8-16(2)15(19)11-17/h3-6,10,12H,7-9,11H2,1-2H3.
What are the key properties of 3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]butanal?
3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]butanal has a molecular weight of 260.34 g/mol, XLogP of 1.66, 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]butanal is sourced from PubChem (CID 117405171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).