4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate

C17H19N3O3 — CID 4920013

IUPAC4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate
SMILESNc1cccc(NC(=O)C(CC(=O)[O-])[NH2+]Cc2ccccc2)c1
InChIInChI=1S/C17H19N3O3/c18-13-7-4-8-14(9-13)20-17(23)15(10-16(21)22)19-11-12-5-2-1-3-6-12/h1-9,15,19H,10-11,18H2,(H,20,23)(H,21,22)
InChIKeyKDVHXGSYQBGBLV-UHFFFAOYSA-N
MW313.36 g/mol
LogP-0.52
Rot. Bonds7

About 4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate

4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate (PubChem CID 4920013) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate
PubChem CID4920013
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate
SMILESNc1cccc(NC(=O)C(CC(=O)[O-])[NH2+]Cc2ccccc2)c1
InChIInChI=1S/C17H19N3O3/c18-13-7-4-8-14(9-13)20-17(23)15(10-16(21)22)19-11-12-5-2-1-3-6-12/h1-9,15,19H,10-11,18H2,(H,20,23)(H,21,22)
InChIKeyKDVHXGSYQBGBLV-UHFFFAOYSA-N
XLogP-0.52
TPSA111.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate 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

(2S)-N-(3-aminophenyl)-2-methylbutanamide
CID 40788840
2-amino-N-(3-aminophenyl)propanamide
CID 110478892
(2R)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788841
(2S)-2-amino-N-(3-aminophenyl)-4-methylpentanamide
CID 110482503
(2S)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788842
N-(3-aminophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80744377
N-(3-aminophenyl)-4-[benzyl(methyl)amino]butanamide
CID 18070061
N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-3-phenylpropanamide
CID 54795568
N-(3-aminophenyl)-2-ethoxypropanamide
CID 16782214
3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 82224712
5-amino-N-(3-aminophenyl)-2-ethylpentanamide
CID 164939498
2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid
CID 82224656

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate?
The IUPAC name of 4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate (CID 4920013) is 4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for 4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate?
The canonical SMILES for 4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate is Nc1cccc(NC(=O)C(CC(=O)[O-])[NH2+]Cc2ccccc2)c1.
What is the InChIKey of 4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate?
The InChIKey is KDVHXGSYQBGBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c18-13-7-4-8-14(9-13)20-17(23)15(10-16(21)22)19-11-12-5-2-1-3-6-12/h1-9,15,19H,10-11,18H2,(H,20,23)(H,21,22).
What are the key properties of 4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate?
4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate has a molecular weight of 313.36 g/mol, XLogP of -0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 4920013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).