7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one

C13H19N3O3 — CID 61450445

IUPAC7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCOCC(C)N(C)c1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C13H19N3O3/c1-8(6-18-3)16(2)11-5-10-12(4-9(11)14)19-7-13(17)15-10/h4-5,8H,6-7,14H2,1-3H3,(H,15,17)
InChIKeyNKYAGFAGMCYFAI-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.07
Rot. Bonds4

About 7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one

7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 61450445) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID61450445
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCOCC(C)N(C)c1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C13H19N3O3/c1-8(6-18-3)16(2)11-5-10-12(4-9(11)14)19-7-13(17)15-10/h4-5,8H,6-7,14H2,1-3H3,(H,15,17)
InChIKeyNKYAGFAGMCYFAI-UHFFFAOYSA-N
XLogP1.07
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one
CID 43479334
7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one
CID 43479396
7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one
CID 60891925
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782
7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one
CID 61439466
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 61444557
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-ethyl-N-methylpropanamide
CID 103106773
methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate
CID 43617921
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one (CID 61450445) is 7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one is COCC(C)N(C)c1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of 7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is NKYAGFAGMCYFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8(6-18-3)16(2)11-5-10-12(4-9(11)14)19-7-13(17)15-10/h4-5,8H,6-7,14H2,1-3H3,(H,15,17).
What are the key properties of 7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one?
7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 265.31 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61450445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).