4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide

C14H16N2O4 — CID 154143629

IUPAC4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide
SMILESNC(=O)CC(=O)Cc1ccc(CC(=O)CC(N)=O)cc1
InChIInChI=1S/C14H16N2O4/c15-13(19)7-11(17)5-9-1-2-10(4-3-9)6-12(18)8-14(16)20/h1-4H,5-8H2,(H2,15,19)(H2,16,20)
InChIKeyWHGHFJHQSWJVAP-UHFFFAOYSA-N
MW276.29 g/mol
LogP-0.34
Rot. Bonds8

About 4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide

4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide (PubChem CID 154143629) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide.

Molecular Properties

Compound Name4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide
PubChem CID154143629
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide
SMILESNC(=O)CC(=O)Cc1ccc(CC(=O)CC(N)=O)cc1
InChIInChI=1S/C14H16N2O4/c15-13(19)7-11(17)5-9-1-2-10(4-3-9)6-12(18)8-14(16)20/h1-4H,5-8H2,(H2,15,19)(H2,16,20)
InChIKeyWHGHFJHQSWJVAP-UHFFFAOYSA-N
XLogP-0.34
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
2-[4-(2-aminoethyl)phenyl]acetamide
CID 70268423
tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)
CID 18435295
4-(4-hydroxyphenyl)-3-oxobutanoic acid
CID 91396936
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
2-(4-hydroxyphenyl)acetamide;dihydrate
CID 174796457
ethane;2-[4-(methylamino)phenyl]acetamide
CID 142212219
ethane;1-(4-methylphenyl)pentane-2,4-dione
CID 142280927
1-(4-fluorophenyl)pentane-2,4-dione
CID 57447744
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323
1-(4-aminophenyl)-3-bromopropan-2-one
CID 130951601

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide?
The IUPAC name of 4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide (CID 154143629) is 4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide.
What is the SMILES notation for 4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide?
The canonical SMILES for 4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide is NC(=O)CC(=O)Cc1ccc(CC(=O)CC(N)=O)cc1.
What is the InChIKey of 4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide?
The InChIKey is WHGHFJHQSWJVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c15-13(19)7-11(17)5-9-1-2-10(4-3-9)6-12(18)8-14(16)20/h1-4H,5-8H2,(H2,15,19)(H2,16,20).
What are the key properties of 4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide?
4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide has a molecular weight of 276.29 g/mol, XLogP of -0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-2,4-dioxobutyl)phenyl]-3-oxobutanamide is sourced from PubChem (CID 154143629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).