3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal

C15H18N2O3 — CID 117438273

IUPAC3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal
SMILESCC(CC=O)c1ccccc1N1CCN(C)C(=O)C1=O
InChIInChI=1S/C15H18N2O3/c1-11(7-10-18)12-5-3-4-6-13(12)17-9-8-16(2)14(19)15(17)20/h3-6,10-11H,7-9H2,1-2H3
InChIKeyBZEXOBLOEBZELM-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.18
Rot. Bonds4

About 3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal

3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal (PubChem CID 117438273) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal.

Molecular Properties

Compound Name3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal
PubChem CID117438273
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal
SMILESCC(CC=O)c1ccccc1N1CCN(C)C(=O)C1=O
InChIInChI=1S/C15H18N2O3/c1-11(7-10-18)12-5-3-4-6-13(12)17-9-8-16(2)14(19)15(17)20/h3-6,10-11H,7-9H2,1-2H3
InChIKeyBZEXOBLOEBZELM-UHFFFAOYSA-N
XLogP1.18
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione
CID 117412521
3-(2-morpholin-4-ylphenyl)butanal
CID 117338487
2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid
CID 117372986
3-[2-(1-methylazepan-4-yl)phenyl]butanal
CID 117402999
1-[2-[1-(aminomethyl)cyclobutyl]phenyl]-4-methylpiperazine-2,3-dione
CID 117463810
1-[2-[(1-aminocyclopropyl)methyl]phenyl]-4-methylpiperazine-2,3-dione
CID 117436099
3-[2-(difluoromethyl)phenyl]butanal
CID 117287781
1-methyl-4-[2-(piperazin-1-ylmethyl)phenyl]piperazine-2,3-dione
CID 117487288
4-(2-propan-2-ylphenyl)morpholine-2,3-dione
CID 117005513
methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate
CID 117026428
1-[2-[1-(aminomethyl)cyclopentyl]phenyl]-4-methylpiperazine-2,3-dione
CID 117485626
3-[2-[(dimethylamino)methyl]phenyl]butanal
CID 117293878

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal?
The IUPAC name of 3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal (CID 117438273) is 3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal.
What is the SMILES notation for 3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal?
The canonical SMILES for 3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal is CC(CC=O)c1ccccc1N1CCN(C)C(=O)C1=O.
What is the InChIKey of 3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal?
The InChIKey is BZEXOBLOEBZELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11(7-10-18)12-5-3-4-6-13(12)17-9-8-16(2)14(19)15(17)20/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal?
3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal has a molecular weight of 274.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]butanal is sourced from PubChem (CID 117438273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).