ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate

C21H26N2O5 — CID 9100437

IUPACethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(C)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H26N2O5/c1-5-28-21(25)16-7-9-17(10-8-16)22-20(24)14-23(2)13-15-6-11-18(26-3)19(12-15)27-4/h6-12H,5,13-14H2,1-4H3,(H,22,24)
InChIKeyVKXYFBOBSXTCAG-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.95
Rot. Bonds9

About ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate

ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate (PubChem CID 9100437) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
PubChem CID9100437
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Nameethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(C)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H26N2O5/c1-5-28-21(25)16-7-9-17(10-8-16)22-20(24)14-23(2)13-15-6-11-18(26-3)19(12-15)27-4/h6-12H,5,13-14H2,1-4H3,(H,22,24)
InChIKeyVKXYFBOBSXTCAG-UHFFFAOYSA-N
XLogP2.95
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate
CID 16608706
ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108956010
2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 8798546
N-(4-acetylphenyl)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
CID 24589003
propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9432650
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 9058399
methyl 4-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 8550669
methyl 4-[[2-[(2-methoxy-5-methylphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 8805335
ethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]benzoate
CID 22196150
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 9058407
ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009646
2-[benzyl(methyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 8901253

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate (CID 9100437) is ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(C)Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate?
The InChIKey is VKXYFBOBSXTCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-5-28-21(25)16-7-9-17(10-8-16)22-20(24)14-23(2)13-15-6-11-18(26-3)19(12-15)27-4/h6-12H,5,13-14H2,1-4H3,(H,22,24).
What are the key properties of ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate?
ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate has a molecular weight of 386.45 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 9100437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).