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

C16H17N3O2 — CID 43479274

IUPAC7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(Nc2cc3c(cc2N)OCC(=O)N3)c(C)c1
InChIInChI=1S/C16H17N3O2/c1-9-3-4-12(10(2)5-9)18-13-7-14-15(6-11(13)17)21-8-16(20)19-14/h3-7,18H,8,17H2,1-2H3,(H,19,20)
InChIKeyMTMUYEKEWLCZPY-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.96
Rot. Bonds2

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

7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one (PubChem CID 43479274) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one
PubChem CID43479274
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(Nc2cc3c(cc2N)OCC(=O)N3)c(C)c1
InChIInChI=1S/C16H17N3O2/c1-9-3-4-12(10(2)5-9)18-13-7-14-15(6-11(13)17)21-8-16(20)19-14/h3-7,18H,8,17H2,1-2H3,(H,19,20)
InChIKeyMTMUYEKEWLCZPY-UHFFFAOYSA-N
XLogP2.96
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-6-(4-ethylanilino)-4H-1,4-benzoxazin-3-one
CID 43479290
7-amino-6-(2-chloro-4-fluoroanilino)-4H-1,4-benzoxazin-3-one
CID 43479312
7-amino-6-(2-methoxyanilino)-4H-1,4-benzoxazin-3-one
CID 43479244
6-(2-amino-5-methylanilino)-4H-1,4-benzoxazin-3-one
CID 115126225
7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one
CID 43479449
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407
ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate
CID 43551157
7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one
CID 43479311
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one (CID 43479274) is 7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one is Cc1ccc(Nc2cc3c(cc2N)OCC(=O)N3)c(C)c1.
What is the InChIKey of 7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one?
The InChIKey is MTMUYEKEWLCZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-9-3-4-12(10(2)5-9)18-13-7-14-15(6-11(13)17)21-8-16(20)19-14/h3-7,18H,8,17H2,1-2H3,(H,19,20).
What are the key properties of 7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one?
7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one has a molecular weight of 283.33 g/mol, XLogP of 2.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43479274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).