N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

C25H31N3O5 — CID 3222890

IUPACN-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC(C)(C)C)cc32)cc1
InChIInChI=1S/C25H31N3O5/c1-7-32-18-11-9-17(10-12-18)26-21(29)15-28-19-14-16(22(30)27-24(2,3)4)8-13-20(19)33-25(5,6)23(28)31/h8-14H,7,15H2,1-6H3,(H,26,29)(H,27,30)
InChIKeyBPFCBUZOJVAJQG-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.76
Rot. Bonds6

About N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 3222890) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID3222890
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC NameN-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC(C)(C)C)cc32)cc1
InChIInChI=1S/C25H31N3O5/c1-7-32-18-11-9-17(10-12-18)26-21(29)15-28-19-14-16(22(30)27-24(2,3)4)8-13-20(19)33-25(5,6)23(28)31/h8-14H,7,15H2,1-6H3,(H,26,29)(H,27,30)
InChIKeyBPFCBUZOJVAJQG-UHFFFAOYSA-N
XLogP3.76
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-4-[2-(2-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222891
N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 1442238
4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222935
N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222932
N-tert-butyl-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3871133
2-[2,2-dimethyl-3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450842
2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450820
4-[2-(2,6-diethylanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 3223055
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
N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1450961
4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3223070
N-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222948

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (CID 3222890) is N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is CCOc1ccc(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC(C)(C)C)cc32)cc1.
What is the InChIKey of N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is BPFCBUZOJVAJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-7-32-18-11-9-17(10-12-18)26-21(29)15-28-19-14-16(22(30)27-24(2,3)4)8-13-20(19)33-25(5,6)23(28)31/h8-14H,7,15H2,1-6H3,(H,26,29)(H,27,30).
What are the key properties of N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3222890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).