6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one

C17H18N2O2 — CID 43492891

IUPAC6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCCNC(c1ccccc1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H18N2O2/c1-2-18-17(12-6-4-3-5-7-12)13-8-9-15-14(10-13)19-16(20)11-21-15/h3-10,17-18H,2,11H2,1H3,(H,19,20)
InChIKeyASSSZPYDBWJAID-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.72
Rot. Bonds4

About 6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one

6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 43492891) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID43492891
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCCNC(c1ccccc1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H18N2O2/c1-2-18-17(12-6-4-3-5-7-12)13-8-9-15-14(10-13)19-16(20)11-21-15/h3-10,17-18H,2,11H2,1H3,(H,19,20)
InChIKeyASSSZPYDBWJAID-UHFFFAOYSA-N
XLogP2.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[ethylamino-(3-methylfuran-2-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 43492884
6-[1-(ethylamino)-2-methylbutyl]-4H-1,4-benzoxazin-3-one
CID 43492901
6-[cyclopropyl(ethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 43492904
6-[ethylamino-(2-methylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one
CID 43492910
6-[(3-fluorophenyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 43486591
6-[2-methyl-1-(propylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43497613
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one
CID 43497611
6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one
CID 116908828
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 116964414

Frequently Asked Questions

What is the IUPAC name of 6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one (CID 43492891) is 6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one is CCNC(c1ccccc1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ASSSZPYDBWJAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-2-18-17(12-6-4-3-5-7-12)13-8-9-15-14(10-13)19-16(20)11-21-15/h3-10,17-18H,2,11H2,1H3,(H,19,20).
What are the key properties of 6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one?
6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 282.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43492891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).