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

C17H18N2O2 — CID 82228605

IUPAC6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCCc1ccc(CC2Oc3ccc(N)cc3NC2=O)cc1
InChIInChI=1S/C17H18N2O2/c1-2-11-3-5-12(6-4-11)9-16-17(20)19-14-10-13(18)7-8-15(14)21-16/h3-8,10,16H,2,9,18H2,1H3,(H,19,20)
InChIKeyUPBSVGRFVDDGSB-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.77
Rot. Bonds3

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

6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 82228605) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID82228605
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCCc1ccc(CC2Oc3ccc(N)cc3NC2=O)cc1
InChIInChI=1S/C17H18N2O2/c1-2-11-3-5-12(6-4-11)9-16-17(20)19-14-10-13(18)7-8-15(14)21-16/h3-8,10,16H,2,9,18H2,1H3,(H,19,20)
InChIKeyUPBSVGRFVDDGSB-UHFFFAOYSA-N
XLogP2.77
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one (CID 82228605) is 6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one is CCc1ccc(CC2Oc3ccc(N)cc3NC2=O)cc1.
What is the InChIKey of 6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is UPBSVGRFVDDGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-2-11-3-5-12(6-4-11)9-16-17(20)19-14-10-13(18)7-8-15(14)21-16/h3-8,10,16H,2,9,18H2,1H3,(H,19,20).
What are the key properties of 6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 282.34 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82228605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).