6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one

C17H17N3O2 — CID 23444568

IUPAC6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one
SMILESCc1c(N)ccc2nc(NC(C)c3ccccc3)oc(=O)c12
InChIInChI=1S/C17H17N3O2/c1-10-13(18)8-9-14-15(10)16(21)22-17(20-14)19-11(2)12-6-4-3-5-7-12/h3-9,11H,18H2,1-2H3,(H,19,20)
InChIKeyHSVNDYPUFOVTNZ-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.25
Rot. Bonds3

About 6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one

6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one (PubChem CID 23444568) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one
PubChem CID23444568
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one
SMILESCc1c(N)ccc2nc(NC(C)c3ccccc3)oc(=O)c12
InChIInChI=1S/C17H17N3O2/c1-10-13(18)8-9-14-15(10)16(21)22-17(20-14)19-11(2)12-6-4-3-5-7-12/h3-9,11H,18H2,1-2H3,(H,19,20)
InChIKeyHSVNDYPUFOVTNZ-UHFFFAOYSA-N
XLogP3.25
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea
CID 56995536
2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one
CID 23444477
N-(1-phenylethyl)-1,3-benzoxazol-2-amine
CID 47146208
2-[(1-methoxy-3-phenylpropan-2-yl)amino]-5-methyl-3,1-benzoxazin-4-one
CID 15955767
[2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid
CID 70204094
2-N-[1-(2-methylphenyl)ethyl]-1,3-benzoxazole-2,6-diamine
CID 79892619
benzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid
CID 18732086
3-amino-6-(1-phenylethylamino)pyridine-2-carbonitrile
CID 103467281
(2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid
CID 54134319
2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine
CID 79890343
5-amino-1,3,3-trimethyl-6-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-b]pyridin-2-one
CID 118509544
4,6-difluoro-N-(1-phenylethyl)-1,3,5-triazin-2-amine
CID 19897292

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one?
The IUPAC name of 6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one (CID 23444568) is 6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one?
The canonical SMILES for 6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one is Cc1c(N)ccc2nc(NC(C)c3ccccc3)oc(=O)c12.
What is the InChIKey of 6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one?
The InChIKey is HSVNDYPUFOVTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-10-13(18)8-9-14-15(10)16(21)22-17(20-14)19-11(2)12-6-4-3-5-7-12/h3-9,11H,18H2,1-2H3,(H,19,20).
What are the key properties of 6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one?
6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one has a molecular weight of 295.34 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one is sourced from PubChem (CID 23444568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).