2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide

C25H29N3O4 — CID 653410

IUPAC2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)N(CC(=O)N2CCCCC2)C(=O)C(C)(C)O3)cc1
InChIInChI=1S/C25H29N3O4/c1-17-7-10-19(11-8-17)26-23(30)18-9-12-21-20(15-18)28(24(31)25(2,3)32-21)16-22(29)27-13-5-4-6-14-27/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,26,30)
InChIKeyLAKLCGDHFUDHNP-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.76
Rot. Bonds4

About 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide

2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide (PubChem CID 653410) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide
PubChem CID653410
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)N(CC(=O)N2CCCCC2)C(=O)C(C)(C)O3)cc1
InChIInChI=1S/C25H29N3O4/c1-17-7-10-19(11-8-17)26-23(30)18-9-12-21-20(15-18)28(24(31)25(2,3)32-21)16-22(29)27-13-5-4-6-14-27/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,26,30)
InChIKeyLAKLCGDHFUDHNP-UHFFFAOYSA-N
XLogP3.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide (CID 653410) is 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)N(CC(=O)N2CCCCC2)C(=O)C(C)(C)O3)cc1.
What is the InChIKey of 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide?
The InChIKey is LAKLCGDHFUDHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-17-7-10-19(11-8-17)26-23(30)18-9-12-21-20(15-18)28(24(31)25(2,3)32-21)16-22(29)27-13-5-4-6-14-27/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,26,30).
What are the key properties of 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide?
2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(4-methylphenyl)-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 653410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).