7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one

C15H22N2O4 — CID 82162439

IUPAC7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2cc(N)ccc2N(CC(O)CO)C1=O
InChIInChI=1S/C15H22N2O4/c1-3-15(4-2)14(20)17(8-11(19)9-18)12-6-5-10(16)7-13(12)21-15/h5-7,11,18-19H,3-4,8-9,16H2,1-2H3
InChIKeyNVZDJJBNZZEYOT-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.91
Rot. Bonds5

About 7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one

7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one (PubChem CID 82162439) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one
PubChem CID82162439
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2cc(N)ccc2N(CC(O)CO)C1=O
InChIInChI=1S/C15H22N2O4/c1-3-15(4-2)14(20)17(8-11(19)9-18)12-6-5-10(16)7-13(12)21-15/h5-7,11,18-19H,3-4,8-9,16H2,1-2H3
InChIKeyNVZDJJBNZZEYOT-UHFFFAOYSA-N
XLogP0.91
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one
CID 94777596
2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82162170
6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82162379
4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82162660
2,2-diethyl-6-hydroxy-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82162333
6-amino-2,2-diethyl-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
CID 82162369
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-diethylacetamide
CID 28815943
6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82162351
7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28815914
4-[2-(dimethylamino)ethyl]-2,2-diethyl-7-hydroxy-1,4-benzoxazin-3-one
CID 82162409
methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 94777298
7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
CID 28815908

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one (CID 82162439) is 7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one is CCC1(CC)Oc2cc(N)ccc2N(CC(O)CO)C1=O.
What is the InChIKey of 7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one?
The InChIKey is NVZDJJBNZZEYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-15(4-2)14(20)17(8-11(19)9-18)12-6-5-10(16)7-13(12)21-15/h5-7,11,18-19H,3-4,8-9,16H2,1-2H3.
What are the key properties of 7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one?
7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one has a molecular weight of 294.35 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82162439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).