2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C18H18N2O3 — CID 3749856

IUPAC2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C18H18N2O3/c1-12-7-9-13(10-8-12)11-19-16(21)18(2)17(22)20-14-5-3-4-6-15(14)23-18/h3-10H,11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyKUJXDOHWMNZXKN-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.40
Rot. Bonds3

About 2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide

2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 3749856) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID3749856
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C18H18N2O3/c1-12-7-9-13(10-8-12)11-19-16(21)18(2)17(22)20-14-5-3-4-6-15(14)23-18/h3-10H,11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyKUJXDOHWMNZXKN-UHFFFAOYSA-N
XLogP2.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 3749856) is 2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1ccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)cc1.
What is the InChIKey of 2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is KUJXDOHWMNZXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-12-7-9-13(10-8-12)11-19-16(21)18(2)17(22)20-14-5-3-4-6-15(14)23-18/h3-10H,11H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of 2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 310.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 3749856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).