2-amino-5-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]benzamide

C12H18N4O2 — CID 112738398

IUPAC2-amino-5-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]benzamide
SMILESCCC(C)(Nc1ccc(N)c(C(N)=O)c1)C(N)=O
InChIInChI=1S/C12H18N4O2/c1-3-12(2,11(15)18)16-7-4-5-9(13)8(6-7)10(14)17/h4-6,16H,3,13H2,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyPDMSPUIMJGOUMH-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.43
Rot. Bonds5

About 2-amino-5-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]benzamide

2-amino-5-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]benzamide (PubChem CID 112738398) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-amino-5-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]benzamide.

Molecular Properties

Compound Name2-amino-5-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]benzamide
PubChem CID112738398
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name2-amino-5-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]benzamide
SMILESCCC(C)(Nc1ccc(N)c(C(N)=O)c1)C(N)=O
InChIInChI=1S/C12H18N4O2/c1-3-12(2,11(15)18)16-7-4-5-9(13)8(6-7)10(14)17/h4-6,16H,3,13H2,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyPDMSPUIMJGOUMH-UHFFFAOYSA-N
XLogP0.43
TPSA124.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]benzamide?
The IUPAC name of 2-amino-5-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]benzamide (CID 112738398) is 2-amino-5-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]benzamide.
What is the SMILES notation for 2-amino-5-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]benzamide?
The canonical SMILES for 2-amino-5-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]benzamide is CCC(C)(Nc1ccc(N)c(C(N)=O)c1)C(N)=O.
What is the InChIKey of 2-amino-5-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]benzamide?
The InChIKey is PDMSPUIMJGOUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-3-12(2,11(15)18)16-7-4-5-9(13)8(6-7)10(14)17/h4-6,16H,3,13H2,1-2H3,(H2,14,17)(H2,15,18).
What are the key properties of 2-amino-5-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]benzamide?
2-amino-5-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]benzamide has a molecular weight of 250.30 g/mol, XLogP of 0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]benzamide is sourced from PubChem (CID 112738398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).