4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide

C26H26N2O3 — CID 1442318

IUPAC4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide
SMILESCc1ccc(C)c(CN2C(=O)C(C)(C)Oc3ccc(C(=O)Nc4ccccc4)cc32)c1
InChIInChI=1S/C26H26N2O3/c1-17-10-11-18(2)20(14-17)16-28-22-15-19(24(29)27-21-8-6-5-7-9-21)12-13-23(22)31-26(3,4)25(28)30/h5-15H,16H2,1-4H3,(H,27,29)
InChIKeyVXDCSCLGUWLZBQ-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.26
Rot. Bonds4

About 4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide

4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide (PubChem CID 1442318) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide
PubChem CID1442318
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide
SMILESCc1ccc(C)c(CN2C(=O)C(C)(C)Oc3ccc(C(=O)Nc4ccccc4)cc32)c1
InChIInChI=1S/C26H26N2O3/c1-17-10-11-18(2)20(14-17)16-28-22-15-19(24(29)27-21-8-6-5-7-9-21)12-13-23(22)31-26(3,4)25(28)30/h5-15H,16H2,1-4H3,(H,27,29)
InChIKeyVXDCSCLGUWLZBQ-UHFFFAOYSA-N
XLogP5.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide (CID 1442318) is 4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide is Cc1ccc(C)c(CN2C(=O)C(C)(C)Oc3ccc(C(=O)Nc4ccccc4)cc32)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide?
The InChIKey is VXDCSCLGUWLZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-17-10-11-18(2)20(14-17)16-28-22-15-19(24(29)27-21-8-6-5-7-9-21)12-13-23(22)31-26(3,4)25(28)30/h5-15H,16H2,1-4H3,(H,27,29).
What are the key properties of 4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide?
4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 1442318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).