3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide

C13H18N4O3 — CID 106095684

IUPAC3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C13H18N4O3/c1-13(2,5-11(15)18)17-8-4-9-10(3-7(8)14)20-6-12(19)16-9/h3-4,17H,5-6,14H2,1-2H3,(H2,15,18)(H,16,19)
InChIKeyZFUPOFOAHIFNCK-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.67
Rot. Bonds4

About 3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide

3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide (PubChem CID 106095684) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
PubChem CID106095684
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C13H18N4O3/c1-13(2,5-11(15)18)17-8-4-9-10(3-7(8)14)20-6-12(19)16-9/h3-4,17H,5-6,14H2,1-2H3,(H2,15,18)(H,16,19)
InChIKeyZFUPOFOAHIFNCK-UHFFFAOYSA-N
XLogP0.67
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide
CID 106234227
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949186
7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
CID 64926874
7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one
CID 107316519
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106344012
ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate
CID 43551157
7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
CID 79561041
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one
CID 63294887

Frequently Asked Questions

What is the IUPAC name of 3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide?
The IUPAC name of 3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide (CID 106095684) is 3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide.
What is the SMILES notation for 3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide?
The canonical SMILES for 3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide is CC(C)(CC(N)=O)Nc1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of 3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide?
The InChIKey is ZFUPOFOAHIFNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-13(2,5-11(15)18)17-8-4-9-10(3-7(8)14)20-6-12(19)16-9/h3-4,17H,5-6,14H2,1-2H3,(H2,15,18)(H,16,19).
What are the key properties of 3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide?
3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide has a molecular weight of 278.31 g/mol, XLogP of 0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide is sourced from PubChem (CID 106095684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).