methyl 3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate

C20H23NO6 — CID 2676498

IUPACmethyl 3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C20H23NO6/c1-24-16-10-13(11-17(25-2)19(16)26-3)8-9-18(22)21-15-7-5-6-14(12-15)20(23)27-4/h5-7,10-12H,8-9H2,1-4H3,(H,21,22)
InChIKeyGDICSPBZRVLNAU-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.07
Rot. Bonds8

About methyl 3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate

methyl 3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate (PubChem CID 2676498) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate
PubChem CID2676498
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Namemethyl 3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C20H23NO6/c1-24-16-10-13(11-17(25-2)19(16)26-3)8-9-18(22)21-15-7-5-6-14(12-15)20(23)27-4/h5-7,10-12H,8-9H2,1-4H3,(H,21,22)
InChIKeyGDICSPBZRVLNAU-UHFFFAOYSA-N
XLogP3.07
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate?
The IUPAC name of methyl 3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate (CID 2676498) is methyl 3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of methyl 3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate?
The InChIKey is GDICSPBZRVLNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-24-16-10-13(11-17(25-2)19(16)26-3)8-9-18(22)21-15-7-5-6-14(12-15)20(23)27-4/h5-7,10-12H,8-9H2,1-4H3,(H,21,22).
What are the key properties of methyl 3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate?
methyl 3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate has a molecular weight of 373.41 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate is sourced from PubChem (CID 2676498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).