6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one

C16H22N2O3 — CID 82162369

IUPAC6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2ccc(N)cc2N(C(C)C(C)=O)C1=O
InChIInChI=1S/C16H22N2O3/c1-5-16(6-2)15(20)18(10(3)11(4)19)13-9-12(17)7-8-14(13)21-16/h7-10H,5-6,17H2,1-4H3
InChIKeyXLVYNGMMROUVJE-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.53
Rot. Bonds4

About 6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one

6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one (PubChem CID 82162369) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
PubChem CID82162369
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2ccc(N)cc2N(C(C)C(C)=O)C1=O
InChIInChI=1S/C16H22N2O3/c1-5-16(6-2)15(20)18(10(3)11(4)19)13-9-12(17)7-8-14(13)21-16/h7-10H,5-6,17H2,1-4H3
InChIKeyXLVYNGMMROUVJE-UHFFFAOYSA-N
XLogP2.53
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82162379
methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 94777298
6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82162351
7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one
CID 82162439
2,2-diethyl-6-hydroxy-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82162333
4-(1-aminopropan-2-yl)-2,2-diethyl-7-methyl-1,4-benzoxazin-3-one
CID 82162685
4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82162660
2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 82162315
6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816003
2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 57025666
7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one
CID 94777596
7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one
CID 82177377

Frequently Asked Questions

What is the IUPAC name of 6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one (CID 82162369) is 6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one is CCC1(CC)Oc2ccc(N)cc2N(C(C)C(C)=O)C1=O.
What is the InChIKey of 6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is XLVYNGMMROUVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-5-16(6-2)15(20)18(10(3)11(4)19)13-9-12(17)7-8-14(13)21-16/h7-10H,5-6,17H2,1-4H3.
What are the key properties of 6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one?
6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 290.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82162369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).