[1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate

C18H20N2O4 — CID 23745027

IUPAC[1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate
SMILESCCC(OC(=O)c1cccc(N)c1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C18H20N2O4/c1-3-16(24-18(22)12-6-4-7-13(19)10-12)17(21)20-14-8-5-9-15(11-14)23-2/h4-11,16H,3,19H2,1-2H3,(H,20,21)
InChIKeyPQTZTZMEIUOHDP-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.85
Rot. Bonds6

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

[1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate (PubChem CID 23745027) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate.

Molecular Properties

Compound Name[1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate
PubChem CID23745027
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate
SMILESCCC(OC(=O)c1cccc(N)c1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C18H20N2O4/c1-3-16(24-18(22)12-6-4-7-13(19)10-12)17(21)20-14-8-5-9-15(11-14)23-2/h4-11,16H,3,19H2,1-2H3,(H,20,21)
InChIKeyPQTZTZMEIUOHDP-UHFFFAOYSA-N
XLogP2.85
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate
CID 23972248
4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid
CID 23745029
[1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate
CID 23803282
N-(3-methoxyphenyl)-2-phenoxybutanamide
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(2S)-N-(3-ethoxyphenyl)-2-(3-methoxyphenoxy)butanamide
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(2R)-2-(4-ethylphenoxy)-N-(3-methoxyphenyl)butanamide
CID 99132919
(2S)-N-(3-methoxyphenyl)-2-naphthalen-2-yloxybutanamide
CID 38010633
N-(3-aminophenyl)-2-(2-methylphenoxy)butanamide
CID 46735775
(2R)-N-(3-methoxyphenyl)-2-naphthalen-2-yloxybutanamide
CID 38010628
2-bromo-N-(3-methoxyphenyl)butanamide
CID 50742538
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612332
3-amino-5-ethoxy-N-(3-methoxyphenyl)benzamide
CID 81094945

Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate?
The IUPAC name of [1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate (CID 23745027) is [1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate.
What is the SMILES notation for [1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate?
The canonical SMILES for [1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate is CCC(OC(=O)c1cccc(N)c1)C(=O)Nc1cccc(OC)c1.
What is the InChIKey of [1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate?
The InChIKey is PQTZTZMEIUOHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-3-16(24-18(22)12-6-4-7-13(19)10-12)17(21)20-14-8-5-9-15(11-14)23-2/h4-11,16H,3,19H2,1-2H3,(H,20,21).
What are the key properties of [1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate?
[1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate has a molecular weight of 328.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate is sourced from PubChem (CID 23745027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).