methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate

C21H25NO5 — CID 37418458

IUPACmethyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H25NO5/c1-22(14-16-5-9-17(10-6-16)21(24)27-4)20(23)12-8-15-7-11-18(25-2)19(13-15)26-3/h5-7,9-11,13H,8,12,14H2,1-4H3
InChIKeyYVLLAJPUJIHKTJ-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.08
Rot. Bonds8

About methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate

methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate (PubChem CID 37418458) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate
PubChem CID37418458
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namemethyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H25NO5/c1-22(14-16-5-9-17(10-6-16)21(24)27-4)20(23)12-8-15-7-11-18(25-2)19(13-15)26-3/h5-7,9-11,13H,8,12,14H2,1-4H3
InChIKeyYVLLAJPUJIHKTJ-UHFFFAOYSA-N
XLogP3.08
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate with MolForge

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Related Compounds

4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]-N-methylbenzamide
CID 8965694
N-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 51606705
methyl 4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethoxy]benzoate
CID 7965611
N-[(3,4-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 112792441
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylpropanamide
CID 100530576
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549
N-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-methylacetamide
CID 108997410
3-(3,4-dimethoxyphenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 8950697
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 60937433
methyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate
CID 8584099
methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate
CID 171933762
N-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide
CID 23087643

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate (CID 37418458) is methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)CCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate?
The InChIKey is YVLLAJPUJIHKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-22(14-16-5-9-17(10-6-16)21(24)27-4)20(23)12-8-15-7-11-18(25-2)19(13-15)26-3/h5-7,9-11,13H,8,12,14H2,1-4H3.
What are the key properties of methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate?
methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate has a molecular weight of 371.43 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate is sourced from PubChem (CID 37418458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).