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

C22H28N2O5 — CID 8584099

IUPACmethyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN(C)CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H28N2O5/c1-24(12-11-16-7-10-19(27-2)20(13-16)28-3)15-21(25)23-14-17-5-8-18(9-6-17)22(26)29-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,23,25)
InChIKeyFPRQXOWOKFVJML-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.28
Rot. Bonds10

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

methyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate (PubChem CID 8584099) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate
PubChem CID8584099
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN(C)CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H28N2O5/c1-24(12-11-16-7-10-19(27-2)20(13-16)28-3)15-21(25)23-14-17-5-8-18(9-6-17)22(26)29-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,23,25)
InChIKeyFPRQXOWOKFVJML-UHFFFAOYSA-N
XLogP2.28
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-ethylphenyl)methyl-methylamino]acetamide
CID 8908217
methyl 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoate
CID 55473296
4-[[[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9123111
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(ethylcarbamoyl)acetamide
CID 8583895
methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate
CID 8712059
methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate
CID 37418458
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(propan-2-ylcarbamoyl)acetamide
CID 8583865
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 27250281
N-(2-acetylphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetamide
CID 8586985
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8584003
methyl 4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-methoxyphenyl]benzoate
CID 22730529
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200563

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate (CID 8584099) is methyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CN(C)CCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate?
The InChIKey is FPRQXOWOKFVJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-24(12-11-16-7-10-19(27-2)20(13-16)28-3)15-21(25)23-14-17-5-8-18(9-6-17)22(26)29-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,23,25).
What are the key properties of methyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate has a molecular weight of 400.48 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 8584099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).