7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one

C17H18N2O2 — CID 82229214

IUPAC7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(CC2Oc3cc(N)ccc3N(C)C2=O)cc1
InChIInChI=1S/C17H18N2O2/c1-11-3-5-12(6-4-11)9-16-17(20)19(2)14-8-7-13(18)10-15(14)21-16/h3-8,10,16H,9,18H2,1-2H3
InChIKeyCANDMYYWKPATSL-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.54
Rot. Bonds2

About 7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one

7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 82229214) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID82229214
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(CC2Oc3cc(N)ccc3N(C)C2=O)cc1
InChIInChI=1S/C17H18N2O2/c1-11-3-5-12(6-4-11)9-16-17(20)19(2)14-8-7-13(18)10-15(14)21-16/h3-8,10,16H,9,18H2,1-2H3
InChIKeyCANDMYYWKPATSL-UHFFFAOYSA-N
XLogP2.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
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 7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one (CID 82229214) is 7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one is Cc1ccc(CC2Oc3cc(N)ccc3N(C)C2=O)cc1.
What is the InChIKey of 7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is CANDMYYWKPATSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-11-3-5-12(6-4-11)9-16-17(20)19(2)14-8-7-13(18)10-15(14)21-16/h3-8,10,16H,9,18H2,1-2H3.
What are the key properties of 7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 282.34 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 82229214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).