N-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide

C18H18N2O3 — CID 110701895

IUPACN-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESCc1ccc(NC(=O)c2cccc3c2OC(C)C(=O)N3)cc1C
InChIInChI=1S/C18H18N2O3/c1-10-7-8-13(9-11(10)2)19-18(22)14-5-4-6-15-16(14)23-12(3)17(21)20-15/h4-9,12H,1-3H3,(H,19,22)(H,20,21)
InChIKeyPNISPAGYBQJDCF-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.28
Rot. Bonds2

About N-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide

N-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide (PubChem CID 110701895) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
PubChem CID110701895
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESCc1ccc(NC(=O)c2cccc3c2OC(C)C(=O)N3)cc1C
InChIInChI=1S/C18H18N2O3/c1-10-7-8-13(9-11(10)2)19-18(22)14-5-4-6-15-16(14)23-12(3)17(21)20-15/h4-9,12H,1-3H3,(H,19,22)(H,20,21)
InChIKeyPNISPAGYBQJDCF-UHFFFAOYSA-N
XLogP3.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide (CID 110701895) is N-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide is Cc1ccc(NC(=O)c2cccc3c2OC(C)C(=O)N3)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The InChIKey is PNISPAGYBQJDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-10-7-8-13(9-11(10)2)19-18(22)14-5-4-6-15-16(14)23-12(3)17(21)20-15/h4-9,12H,1-3H3,(H,19,22)(H,20,21).
What are the key properties of N-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
N-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide has a molecular weight of 310.35 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 110701895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).