7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one

C12H17N3O2 — CID 43479169

IUPAC7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
SMILESCCC(C)Nc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C12H17N3O2/c1-3-7(2)14-9-5-10-11(4-8(9)13)17-6-12(16)15-10/h4-5,7,14H,3,6,13H2,1-2H3,(H,15,16)
InChIKeyYPFADBSITKKBCS-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.81
Rot. Bonds3

About 7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one

7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 43479169) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
PubChem CID43479169
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
SMILESCCC(C)Nc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C12H17N3O2/c1-3-7(2)14-9-5-10-11(4-8(9)13)17-6-12(16)15-10/h4-5,7,14H,3,6,13H2,1-2H3,(H,15,16)
InChIKeyYPFADBSITKKBCS-UHFFFAOYSA-N
XLogP1.81
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106344012
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-ethyl-N-methylpropanamide
CID 103106773
5-amino-6-(butan-2-ylamino)-1,3-dihydroindol-2-one
CID 43451662
7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
CID 64926874
6-amino-7-(butan-2-ylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43455512
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-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43523996
ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate
CID 43551157
7-amino-6-(4-ethylanilino)-4H-1,4-benzoxazin-3-one
CID 43479290

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one (CID 43479169) is 7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one is CCC(C)Nc1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of 7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is YPFADBSITKKBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-7(2)14-9-5-10-11(4-8(9)13)17-6-12(16)15-10/h4-5,7,14H,3,6,13H2,1-2H3,(H,15,16).
What are the key properties of 7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one?
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 235.29 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43479169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).