7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one

C14H20N2O3 — CID 79354843

IUPAC7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(N)ccc2N(CCC(C)(C)O)C1=O
InChIInChI=1S/C14H20N2O3/c1-9-13(17)16(7-6-14(2,3)18)11-5-4-10(15)8-12(11)19-9/h4-5,8-9,18H,6-7,15H2,1-3H3
InChIKeySEGNUQGDNPXMGH-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.54
Rot. Bonds3

About 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one

7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 79354843) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID79354843
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(N)ccc2N(CCC(C)(C)O)C1=O
InChIInChI=1S/C14H20N2O3/c1-9-13(17)16(7-6-14(2,3)18)11-5-4-10(15)8-12(11)19-9/h4-5,8-9,18H,6-7,15H2,1-3H3
InChIKeySEGNUQGDNPXMGH-UHFFFAOYSA-N
XLogP1.54
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 26120
N-(4-Benzyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl)-methanesulfonamide
CID 6488693
N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 31092
2H-1,4-Benzoxazin-3(4H)-one,4-methyl-
CID 89032
2-methyl-2H-1,4-benzoxazin-3(4H)-one
CID 301730
Paraxazone
CID 3047812
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2,2-dimethylpropanamide
CID 1241231
N-Cyclopropyl-2-(2-ethyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetamide
CID 3155025
N-Cyclopropyl-2-(2-methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetamide
CID 3224963
2-(2-morpholinoethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one
CID 3303583
2-Methoxy-N-[4-(4-methyl-benzyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl]-acetamide
CID 6488708
N-[4-(2-Fluoro-benzyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl]-2-methoxy-acetamide
CID 18524667

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one (CID 79354843) is 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one is CC1Oc2cc(N)ccc2N(CCC(C)(C)O)C1=O.
What is the InChIKey of 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is SEGNUQGDNPXMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-13(17)16(7-6-14(2,3)18)11-5-4-10(15)8-12(11)19-9/h4-5,8-9,18H,6-7,15H2,1-3H3.
What are the key properties of 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one?
7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 264.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 79354843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).