4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide

C21H27N3O4 — CID 9123111

IUPAC4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CC(=O)NCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H27N3O4/c1-22-21(26)17-8-5-15(6-9-17)13-24(2)14-20(25)23-12-16-7-10-18(27-3)19(11-16)28-4/h5-11H,12-14H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyPKJJFVGTAZTCBW-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.81
Rot. Bonds9

About 4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide

4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 9123111) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID9123111
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CC(=O)NCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H27N3O4/c1-22-21(26)17-8-5-15(6-9-17)13-24(2)14-20(25)23-12-16-7-10-18(27-3)19(11-16)28-4/h5-11H,12-14H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyPKJJFVGTAZTCBW-UHFFFAOYSA-N
XLogP1.81
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-ethylphenyl)methyl-methylamino]acetamide
CID 8908217
N-methyl-4-[[methyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]methyl]benzamide
CID 42540138
4-[[[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 37215840
4-[[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9125724
methyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate
CID 8584099
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(4-ethylphenyl)methyl-methylamino]acetamide
CID 8794511
4-[[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9003189
4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]-N-methylbenzamide
CID 8965694
N-[(3,4-dimethoxyphenyl)methyl]-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetamide
CID 8729621
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9104719
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 27250281
N'-acetyl-2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetohydrazide
CID 8844824

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide (CID 9123111) is 4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)CC(=O)NCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is PKJJFVGTAZTCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-22-21(26)17-8-5-15(6-9-17)13-24(2)14-20(25)23-12-16-7-10-18(27-3)19(11-16)28-4/h5-11H,12-14H2,1-4H3,(H,22,26)(H,23,25).
What are the key properties of 4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 385.46 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 9123111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).