[1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate

C18H20N2O3 — CID 23803282

IUPAC[1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate
SMILESCCC(OC(=O)c1ccc(N)cc1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C18H20N2O3/c1-3-16(17(21)20-15-6-4-5-12(2)11-15)23-18(22)13-7-9-14(19)10-8-13/h4-11,16H,3,19H2,1-2H3,(H,20,21)
InChIKeyBYXMZNOHAXWCKX-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.15
Rot. Bonds5

About [1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate

[1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate (PubChem CID 23803282) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate
PubChem CID23803282
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name[1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate
SMILESCCC(OC(=O)c1ccc(N)cc1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C18H20N2O3/c1-3-16(17(21)20-15-6-4-5-12(2)11-15)23-18(22)13-7-9-14(19)10-8-13/h4-11,16H,3,19H2,1-2H3,(H,20,21)
InChIKeyBYXMZNOHAXWCKX-UHFFFAOYSA-N
XLogP3.15
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate
CID 23972248
[1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate
CID 23745027
4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid
CID 23745029
2-amino-N-(3-methylphenyl)butanamide
CID 43649463
[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate
CID 25035298
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[1-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23774207
(2R)-2-(2,5-dimethylphenoxy)-N-(3-methylphenyl)butanamide
CID 93488050
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7780965
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753015
2-(4-fluorophenoxy)-N-(3-methylphenyl)butanamide
CID 53284409

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate?
The IUPAC name of [1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate (CID 23803282) is [1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate?
The canonical SMILES for [1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate is CCC(OC(=O)c1ccc(N)cc1)C(=O)Nc1cccc(C)c1.
What is the InChIKey of [1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate?
The InChIKey is BYXMZNOHAXWCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-16(17(21)20-15-6-4-5-12(2)11-15)23-18(22)13-7-9-14(19)10-8-13/h4-11,16H,3,19H2,1-2H3,(H,20,21).
What are the key properties of [1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate?
[1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate has a molecular weight of 312.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate is sourced from PubChem (CID 23803282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).