(1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate

C18H20N2O3 — CID 18122534

IUPAC(1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate
SMILESCCC(OC(=O)c1cccc(C)c1N)C(=O)Nc1ccccc1
InChIInChI=1S/C18H20N2O3/c1-3-15(17(21)20-13-9-5-4-6-10-13)23-18(22)14-11-7-8-12(2)16(14)19/h4-11,15H,3,19H2,1-2H3,(H,20,21)
InChIKeyXMDRPJFFAUTOEV-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.15
Rot. Bonds5

About (1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate

(1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate (PubChem CID 18122534) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name(1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate
PubChem CID18122534
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate
SMILESCCC(OC(=O)c1cccc(C)c1N)C(=O)Nc1ccccc1
InChIInChI=1S/C18H20N2O3/c1-3-15(17(21)20-13-9-5-4-6-10-13)23-18(22)14-11-7-8-12(2)16(14)19/h4-11,15H,3,19H2,1-2H3,(H,20,21)
InChIKeyXMDRPJFFAUTOEV-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'}

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 41013414
(1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate
CID 18122285
(1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate
CID 18122176
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3-methylbenzoate
CID 46675498
(1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate
CID 18122281
[1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate
CID 23803282
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 17419619
4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid
CID 23745029
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate
CID 23888262
N-(3-aminophenyl)-2-(2-methylphenoxy)butanamide
CID 46735775
[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate
CID 23972248
[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 60719924

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate?
The IUPAC name of (1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate (CID 18122534) is (1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate.
What is the SMILES notation for (1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate?
The canonical SMILES for (1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate is CCC(OC(=O)c1cccc(C)c1N)C(=O)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate?
The InChIKey is XMDRPJFFAUTOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-15(17(21)20-13-9-5-4-6-10-13)23-18(22)14-11-7-8-12(2)16(14)19/h4-11,15H,3,19H2,1-2H3,(H,20,21).
What are the key properties of (1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate?
(1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate 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-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate is sourced from PubChem (CID 18122534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).