2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid

C13H19N3O3 — CID 104500875

IUPAC2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid
SMILESCC(C)CNC(=O)CNc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C13H19N3O3/c1-8(2)6-16-12(17)7-15-9-3-4-10(13(18)19)11(14)5-9/h3-5,8,15H,6-7,14H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAHCKFTQXGGLEQZ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.15
Rot. Bonds6

About 2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid

2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid (PubChem CID 104500875) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid
PubChem CID104500875
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid
SMILESCC(C)CNC(=O)CNc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C13H19N3O3/c1-8(2)6-16-12(17)7-15-9-3-4-10(13(18)19)11(14)5-9/h3-5,8,15H,6-7,14H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAHCKFTQXGGLEQZ-UHFFFAOYSA-N
XLogP1.15
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid 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

2-amino-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]benzoic acid
CID 104500891
2-amino-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]benzoic acid
CID 104500881
2-anilino-N-(2-methylpropyl)acetamide
CID 28565172
2-(4-methylanilino)-N-(2-methylpropyl)acetamide
CID 28585751
N-(2-methylpropyl)-2-(4-phenylanilino)acetamide
CID 60647076
2-(4-tert-butylanilino)-N-(2-methylpropyl)acetamide
CID 28571980
2-amino-4-(4-methylpentan-2-ylamino)benzoic acid
CID 104500250
N-(2-methylpropyl)-2-(4-methylsulfonylanilino)acetamide
CID 28579456
N-(2-methylpropyl)-2-(4-sulfamoylanilino)acetamide
CID 112688467
2-amino-4-(2-hydroxyethylamino)benzoic acid
CID 175322504
2-[3-(dimethylamino)-4-methylanilino]-N-(2-methylpropyl)acetamide
CID 115378145
2-(3,5-difluoroanilino)-N-(2-methylpropyl)acetamide
CID 28584200

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid?
The IUPAC name of 2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid (CID 104500875) is 2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid.
What is the SMILES notation for 2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid?
The canonical SMILES for 2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid is CC(C)CNC(=O)CNc1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid?
The InChIKey is AHCKFTQXGGLEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8(2)6-16-12(17)7-15-9-3-4-10(13(18)19)11(14)5-9/h3-5,8,15H,6-7,14H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid?
2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]benzoic acid is sourced from PubChem (CID 104500875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).