N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide

C15H18N2O4 — CID 141023535

IUPACN-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(C)cc1NC(=O)CC(C)=O
InChIInChI=1S/C15H18N2O4/c1-9-4-5-12(16-14(20)7-10(2)18)13(6-9)17-15(21)8-11(3)19/h4-6H,7-8H2,1-3H3,(H,16,20)(H,17,21)
InChIKeyMIKCUZQIRGRIGE-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.83
Rot. Bonds6

About N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide

N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide (PubChem CID 141023535) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
PubChem CID141023535
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC NameN-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(C)cc1NC(=O)CC(C)=O
InChIInChI=1S/C15H18N2O4/c1-9-4-5-12(16-14(20)7-10(2)18)13(6-9)17-15(21)8-11(3)19/h4-6H,7-8H2,1-3H3,(H,16,20)(H,17,21)
InChIKeyMIKCUZQIRGRIGE-UHFFFAOYSA-N
XLogP1.83
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.83
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

3-chloro-N-[2-(3-chloropropanoylamino)-4-methylphenyl]propanamide
CID 3509027
N-(2-acetamido-5-methylphenyl)-3-aminopropanamide
CID 82034596
N-(4-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967
N-[2-[(2-aminoacetyl)amino]-4-methylphenyl]-3-(4-methylphenyl)propanamide
CID 39185832
N-(2-acetamido-5-methylphenyl)-3-cyclohexylpropanamide
CID 131913766
N-[2-[(2-aminoacetyl)amino]-4-methylphenyl]-3-fluorobenzamide
CID 39185722
N-(2-acetamido-5-methylphenyl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119707722
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
N-[2-(3-aminopropanoylamino)-4-methylphenyl]pentanamide
CID 82034599
N-(4-methoxy-2-methylphenyl)-3-oxobutanamide
CID 20565334
3-methyl-4-(3-oxobutanoylamino)benzamide
CID 61251334
2-(4-chlorophenoxy)-N-[2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylphenyl]acetamide
CID 1293205

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide?
The IUPAC name of N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide (CID 141023535) is N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide.
What is the SMILES notation for N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide?
The canonical SMILES for N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc(C)cc1NC(=O)CC(C)=O.
What is the InChIKey of N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide?
The InChIKey is MIKCUZQIRGRIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-9-4-5-12(16-14(20)7-10(2)18)13(6-9)17-15(21)8-11(3)19/h4-6H,7-8H2,1-3H3,(H,16,20)(H,17,21).
What are the key properties of N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide?
N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide has a molecular weight of 290.32 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide is sourced from PubChem (CID 141023535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).