2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

C25H31N3O4 — CID 3223056

IUPAC2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCc1cc(C)c(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC(C)C)cc32)c(C)c1
InChIInChI=1S/C25H31N3O4/c1-14(2)26-23(30)18-8-9-20-19(12-18)28(24(31)25(6,7)32-20)13-21(29)27-22-16(4)10-15(3)11-17(22)5/h8-12,14H,13H2,1-7H3,(H,26,30)(H,27,29)
InChIKeyIFEUBIKJWIWCQK-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.89
Rot. Bonds5

About 2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 3223056) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
PubChem CID3223056
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCc1cc(C)c(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC(C)C)cc32)c(C)c1
InChIInChI=1S/C25H31N3O4/c1-14(2)26-23(30)18-8-9-20-19(12-18)28(24(31)25(6,7)32-20)13-21(29)27-22-16(4)10-15(3)11-17(22)5/h8-12,14H,13H2,1-7H3,(H,26,30)(H,27,29)
InChIKeyIFEUBIKJWIWCQK-UHFFFAOYSA-N
XLogP3.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 3223056) is 2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is Cc1cc(C)c(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC(C)C)cc32)c(C)c1.
What is the InChIKey of 2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The InChIKey is IFEUBIKJWIWCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-14(2)26-23(30)18-8-9-20-19(12-18)28(24(31)25(6,7)32-20)13-21(29)27-22-16(4)10-15(3)11-17(22)5/h8-12,14H,13H2,1-7H3,(H,26,30)(H,27,29).
What are the key properties of 2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3223056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).