2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide

C13H18N4O3 — CID 106344012

IUPAC2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
SMILESCC(C)C(Nc1cc2c(cc1N)OCC(=O)N2)C(N)=O
InChIInChI=1S/C13H18N4O3/c1-6(2)12(13(15)19)17-8-4-9-10(3-7(8)14)20-5-11(18)16-9/h3-4,6,12,17H,5,14H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyUVDAPBJBJXHPIW-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.52
Rot. Bonds4

About 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide

2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide (PubChem CID 106344012) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
PubChem CID106344012
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
SMILESCC(C)C(Nc1cc2c(cc1N)OCC(=O)N2)C(N)=O
InChIInChI=1S/C13H18N4O3/c1-6(2)12(13(15)19)17-8-4-9-10(3-7(8)14)20-5-11(18)16-9/h3-4,6,12,17H,5,14H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyUVDAPBJBJXHPIW-UHFFFAOYSA-N
XLogP0.52
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 ≤ 50.52
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

7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-ethyl-N-methylpropanamide
CID 103106773
7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
CID 64926874
7-amino-6-(dicyclopropylmethylamino)-4H-1,4-benzoxazin-3-one
CID 61479289
7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one
CID 106155204
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106095684
7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43523996
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate
CID 43551157
5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide
CID 106234227

Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide?
The IUPAC name of 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide (CID 106344012) is 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide.
What is the SMILES notation for 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide?
The canonical SMILES for 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide is CC(C)C(Nc1cc2c(cc1N)OCC(=O)N2)C(N)=O.
What is the InChIKey of 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide?
The InChIKey is UVDAPBJBJXHPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-6(2)12(13(15)19)17-8-4-9-10(3-7(8)14)20-5-11(18)16-9/h3-4,6,12,17H,5,14H2,1-2H3,(H2,15,19)(H,16,18).
What are the key properties of 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide?
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide has a molecular weight of 278.31 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide is sourced from PubChem (CID 106344012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).