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

C18H18N2O4 — CID 3851973

IUPACN-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCOc1cccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)c1
InChIInChI=1S/C18H18N2O4/c1-18(17(22)20-14-8-3-4-9-15(14)24-18)16(21)19-11-12-6-5-7-13(10-12)23-2/h3-10H,11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyPJHNQRQZVLXMCB-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.10
Rot. Bonds4

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

N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 3851973) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID3851973
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCOc1cccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)c1
InChIInChI=1S/C18H18N2O4/c1-18(17(22)20-14-8-3-4-9-15(14)24-18)16(21)19-11-12-6-5-7-13(10-12)23-2/h3-10H,11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyPJHNQRQZVLXMCB-UHFFFAOYSA-N
XLogP2.10
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 3851973) is N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is COc1cccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is PJHNQRQZVLXMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-18(17(22)20-14-8-3-4-9-15(14)24-18)16(21)19-11-12-6-5-7-13(10-12)23-2/h3-10H,11H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 326.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 3851973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).