[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate

C19H22N2O3 — CID 23972248

IUPAC[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate
SMILESCCC(OC(=O)c1cccc(N)c1)C(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C19H22N2O3/c1-4-17(24-19(23)14-6-5-7-15(20)11-14)18(22)21-16-9-12(2)8-13(3)10-16/h5-11,17H,4,20H2,1-3H3,(H,21,22)
InChIKeyBQMRYOQYZOAKIT-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.46
Rot. Bonds5

About [1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate

[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate (PubChem CID 23972248) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is [1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate.

Molecular Properties

Compound Name[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate
PubChem CID23972248
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate
SMILESCCC(OC(=O)c1cccc(N)c1)C(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C19H22N2O3/c1-4-17(24-19(23)14-6-5-7-15(20)11-14)18(22)21-16-9-12(2)8-13(3)10-16/h5-11,17H,4,20H2,1-3H3,(H,21,22)
InChIKeyBQMRYOQYZOAKIT-UHFFFAOYSA-N
XLogP3.46
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid
CID 23745029
[1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate
CID 23745027
[1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate
CID 23803282
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 3-aminobenzoate
CID 23944140
[(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate
CID 41143446
[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 3-aminobenzoate
CID 60720865
2-(3-methylbenzoyl)oxybutanoic acid
CID 126721013
3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate
CID 97191717
ethyl 3-[2-(4-methylphenoxy)butanoylamino]benzoate
CID 132652172
(1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate
CID 18122534
[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate
CID 25035298
N-(3-aminophenyl)-2-(2-methylphenoxy)butanamide
CID 46735775

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate?
The IUPAC name of [1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate (CID 23972248) is [1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate.
What is the SMILES notation for [1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate?
The canonical SMILES for [1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate is CCC(OC(=O)c1cccc(N)c1)C(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of [1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate?
The InChIKey is BQMRYOQYZOAKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-4-17(24-19(23)14-6-5-7-15(20)11-14)18(22)21-16-9-12(2)8-13(3)10-16/h5-11,17H,4,20H2,1-3H3,(H,21,22).
What are the key properties of [1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate?
[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate has a molecular weight of 326.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate is sourced from PubChem (CID 23972248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).