4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one

C16H24N2O3 — CID 82162660

IUPAC4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one
SMILESCCC(N)CN1C(=O)C(CC)(CC)Oc2ccc(O)cc21
InChIInChI=1S/C16H24N2O3/c1-4-11(17)10-18-13-9-12(19)7-8-14(13)21-16(5-2,6-3)15(18)20/h7-9,11,19H,4-6,10,17H2,1-3H3
InChIKeyYJGVPTTUTOIFOT-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.41
Rot. Bonds5

About 4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one

4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one (PubChem CID 82162660) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one
PubChem CID82162660
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one
SMILESCCC(N)CN1C(=O)C(CC)(CC)Oc2ccc(O)cc21
InChIInChI=1S/C16H24N2O3/c1-4-11(17)10-18-13-9-12(19)7-8-14(13)21-16(5-2,6-3)15(18)20/h7-9,11,19H,4-6,10,17H2,1-3H3
InChIKeyYJGVPTTUTOIFOT-UHFFFAOYSA-N
XLogP2.41
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-diethyl-6-hydroxy-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82162333
2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 82162315
4-[2-(dimethylamino)ethyl]-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82162341
4-[2-(dimethylamino)ethyl]-2,2-diethyl-7-hydroxy-1,4-benzoxazin-3-one
CID 82162409
7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one
CID 82162439
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
4-[2-(dimethylamino)ethyl]-6-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82063544
2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82162170
2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 94777321
6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82162474

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one (CID 82162660) is 4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one is CCC(N)CN1C(=O)C(CC)(CC)Oc2ccc(O)cc21.
What is the InChIKey of 4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one?
The InChIKey is YJGVPTTUTOIFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-11(17)10-18-13-9-12(19)7-8-14(13)21-16(5-2,6-3)15(18)20/h7-9,11,19H,4-6,10,17H2,1-3H3.
What are the key properties of 4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one?
4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one has a molecular weight of 292.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one is sourced from PubChem (CID 82162660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).