7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one

C17H18N2O3 — CID 99840885

IUPAC7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(CNc2ccc3c(c2)OCC(=O)N3)ccc1C
InChIInChI=1S/C17H18N2O3/c1-11-3-4-12(7-15(11)21-2)9-18-13-5-6-14-16(8-13)22-10-17(20)19-14/h3-8,18H,9-10H2,1-2H3,(H,19,20)
InChIKeyRHWMJGBSXNHUMK-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.95
Rot. Bonds4

About 7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one

7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 99840885) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID99840885
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(CNc2ccc3c(c2)OCC(=O)N3)ccc1C
InChIInChI=1S/C17H18N2O3/c1-11-3-4-12(7-15(11)21-2)9-18-13-5-6-14-16(8-13)22-10-17(20)19-14/h3-8,18H,9-10H2,1-2H3,(H,19,20)
InChIKeyRHWMJGBSXNHUMK-UHFFFAOYSA-N
XLogP2.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(4-methoxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24886438
7-[(4-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24867130
7-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 82212135
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
7-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 75521748
7-(1H-pyrazol-5-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 75521753
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55660720
6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075376
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
CID 110738564
6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651570
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-[(3,5-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075278

Frequently Asked Questions

What is the IUPAC name of 7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one (CID 99840885) is 7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one is COc1cc(CNc2ccc3c(c2)OCC(=O)N3)ccc1C.
What is the InChIKey of 7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is RHWMJGBSXNHUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-3-4-12(7-15(11)21-2)9-18-13-5-6-14-16(8-13)22-10-17(20)19-14/h3-8,18H,9-10H2,1-2H3,(H,19,20).
What are the key properties of 7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one?
7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 298.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 99840885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).