N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide

C28H30N2O5 — CID 3679254

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
SMILESCOc1ccc(CCN(C)C(=O)c2cccc(CN3C(=O)COc4ccc(C)cc43)c2)cc1OC
InChIInChI=1S/C28H30N2O5/c1-19-8-10-24-23(14-19)30(27(31)18-35-24)17-21-6-5-7-22(15-21)28(32)29(2)13-12-20-9-11-25(33-3)26(16-20)34-4/h5-11,14-16H,12-13,17-18H2,1-4H3
InChIKeyQWNGBWXAHJJOEE-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.25
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide (PubChem CID 3679254) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
PubChem CID3679254
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
SMILESCOc1ccc(CCN(C)C(=O)c2cccc(CN3C(=O)COc4ccc(C)cc43)c2)cc1OC
InChIInChI=1S/C28H30N2O5/c1-19-8-10-24-23(14-19)30(27(31)18-35-24)17-21-6-5-7-22(15-21)28(32)29(2)13-12-20-9-11-25(33-3)26(16-20)34-4/h5-11,14-16H,12-13,17-18H2,1-4H3
InChIKeyQWNGBWXAHJJOEE-UHFFFAOYSA-N
XLogP4.25
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-chlorophenyl)-1-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4535044
propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411118
4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide
CID 42787950
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 26826181
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-methylsulfonylbenzamide
CID 26826251
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenoxybenzamide
CID 9468502
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 42695653
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 4221788
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 9468496
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26826321
ethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4001648
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410820

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide (CID 3679254) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide is COc1ccc(CCN(C)C(=O)c2cccc(CN3C(=O)COc4ccc(C)cc43)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide?
The InChIKey is QWNGBWXAHJJOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-19-8-10-24-23(14-19)30(27(31)18-35-24)17-21-6-5-7-22(15-21)28(32)29(2)13-12-20-9-11-25(33-3)26(16-20)34-4/h5-11,14-16H,12-13,17-18H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide has a molecular weight of 474.56 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide is sourced from PubChem (CID 3679254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).