N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C18H18N2O4 — CID 50823441

IUPACN-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2Oc3ccc(C)cc3NC2=O)cc1
InChIInChI=1S/C18H18N2O4/c1-11-3-8-15-14(9-11)20-18(22)16(24-15)17(21)19-10-12-4-6-13(23-2)7-5-12/h3-9,16H,10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyXTERFFIDDFJROW-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.02
Rot. Bonds4

About N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 50823441) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID50823441
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2Oc3ccc(C)cc3NC2=O)cc1
InChIInChI=1S/C18H18N2O4/c1-11-3-8-15-14(9-11)20-18(22)16(24-15)17(21)19-10-12-4-6-13(23-2)7-5-12/h3-9,16H,10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyXTERFFIDDFJROW-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
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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Related Compounds

(2R)-6-methyl-N-[(2-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 92895549
N-[(4-methoxyphenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 7481010
N-[2-(3-methoxyphenyl)ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75769078
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124578062
1-(2-hydroxy-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868237
N-[2-(4-methoxyphenoxy)ethyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 108518165
(2R)-5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8006574
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 142729709
2-acetyl-7-methoxy-4H-1,4-benzoxazin-3-one
CID 20701063
(1R)-2,2-dichloro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 7959638
1-(2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 17191897
N-[(4-methoxyphenyl)methyl]-4-methylpyridine-2-carboxamide
CID 110851612

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 50823441) is N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is COc1ccc(CNC(=O)C2Oc3ccc(C)cc3NC2=O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is XTERFFIDDFJROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11-3-8-15-14(9-11)20-18(22)16(24-15)17(21)19-10-12-4-6-13(23-2)7-5-12/h3-9,16H,10H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 326.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 50823441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).