2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide

C22H24N2O3 — CID 75769485

IUPAC2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide
SMILESC=CCN(Cc1ccc(C)cc1)C(=O)C1(C)Oc2ccc(C)cc2NC1=O
InChIInChI=1S/C22H24N2O3/c1-5-12-24(14-17-9-6-15(2)7-10-17)21(26)22(4)20(25)23-18-13-16(3)8-11-19(18)27-22/h5-11,13H,1,12,14H2,2-4H3,(H,23,25)
InChIKeyQPTIASKOFXOVSE-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.61
Rot. Bonds5

About 2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide

2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75769485) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75769485
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide
SMILESC=CCN(Cc1ccc(C)cc1)C(=O)C1(C)Oc2ccc(C)cc2NC1=O
InChIInChI=1S/C22H24N2O3/c1-5-12-24(14-17-9-6-15(2)7-10-17)21(26)22(4)20(25)23-18-13-16(3)8-11-19(18)27-22/h5-11,13H,1,12,14H2,2-4H3,(H,23,25)
InChIKeyQPTIASKOFXOVSE-UHFFFAOYSA-N
XLogP3.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide (CID 75769485) is 2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide is C=CCN(Cc1ccc(C)cc1)C(=O)C1(C)Oc2ccc(C)cc2NC1=O.
What is the InChIKey of 2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is QPTIASKOFXOVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-5-12-24(14-17-9-6-15(2)7-10-17)21(26)22(4)20(25)23-18-13-16(3)8-11-19(18)27-22/h5-11,13H,1,12,14H2,2-4H3,(H,23,25).
What are the key properties of 2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide?
2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[(4-methylphenyl)methyl]-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75769485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).