4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide

C27H36N2O5 — CID 42787950

IUPAC4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide
SMILESCOc1ccc(CCN(C)C(=O)CCCN2C(=O)COc3ccc(C(C)(C)C)cc32)cc1OC
InChIInChI=1S/C27H36N2O5/c1-27(2,3)20-10-12-22-21(17-20)29(26(31)18-34-22)14-7-8-25(30)28(4)15-13-19-9-11-23(32-5)24(16-19)33-6/h9-12,16-17H,7-8,13-15,18H2,1-6H3
InChIKeySJLFCYOESMCXHV-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.21
Rot. Bonds9

About 4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide

4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide (PubChem CID 42787950) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide
PubChem CID42787950
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide
SMILESCOc1ccc(CCN(C)C(=O)CCCN2C(=O)COc3ccc(C(C)(C)C)cc32)cc1OC
InChIInChI=1S/C27H36N2O5/c1-27(2,3)20-10-12-22-21(17-20)29(26(31)18-34-22)14-7-8-25(30)28(4)15-13-19-9-11-23(32-5)24(16-19)33-6/h9-12,16-17H,7-8,13-15,18H2,1-6H3
InChIKeySJLFCYOESMCXHV-UHFFFAOYSA-N
XLogP4.21
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 3679254
4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-cyclohexylbutanamide
CID 42787942
2-(3,4-dimethoxyphenyl)-N-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)acetamide
CID 110493193
N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115194115
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17462579
4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one
CID 4640170
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26826376
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylmorpholine-4-carboxamide
CID 658810
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide
CID 55934663
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943
2-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylacetamide
CID 110287977
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 38012081

Frequently Asked Questions

What is the IUPAC name of 4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide?
The IUPAC name of 4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide (CID 42787950) is 4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide.
What is the SMILES notation for 4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide?
The canonical SMILES for 4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide is COc1ccc(CCN(C)C(=O)CCCN2C(=O)COc3ccc(C(C)(C)C)cc32)cc1OC.
What is the InChIKey of 4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide?
The InChIKey is SJLFCYOESMCXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-27(2,3)20-10-12-22-21(17-20)29(26(31)18-34-22)14-7-8-25(30)28(4)15-13-19-9-11-23(32-5)24(16-19)33-6/h9-12,16-17H,7-8,13-15,18H2,1-6H3.
What are the key properties of 4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide?
4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide has a molecular weight of 468.59 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide is sourced from PubChem (CID 42787950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).