methyl 3-(2-chlorophenyl)-3-[1-(3,4,5-trimethoxyphenyl)ethylcarbamoylamino]propanoate

C22H27ClN2O6 — CID 55743646

IUPACmethyl 3-(2-chlorophenyl)-3-[1-(3,4,5-trimethoxyphenyl)ethylcarbamoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)NC(C)c1cc(OC)c(OC)c(OC)c1)c1ccccc1Cl
InChIInChI=1S/C22H27ClN2O6/c1-13(14-10-18(28-2)21(31-5)19(11-14)29-3)24-22(27)25-17(12-20(26)30-4)15-8-6-7-9-16(15)23/h6-11,13,17H,12H2,1-5H3,(H2,24,25,27)
InChIKeyCABHQAYCRKNJJP-UHFFFAOYSA-N
MW450.92 g/mol
LogP4.03
Rot. Bonds9

About methyl 3-(2-chlorophenyl)-3-[1-(3,4,5-trimethoxyphenyl)ethylcarbamoylamino]propanoate

methyl 3-(2-chlorophenyl)-3-[1-(3,4,5-trimethoxyphenyl)ethylcarbamoylamino]propanoate (PubChem CID 55743646) has the molecular formula C22H27ClN2O6 and a molecular weight of 450.92 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-[1-(3,4,5-trimethoxyphenyl)ethylcarbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-[1-(3,4,5-trimethoxyphenyl)ethylcarbamoylamino]propanoate
PubChem CID55743646
Molecular FormulaC22H27ClN2O6
Molecular Weight450.92 g/mol
Exact Mass450.16
IUPAC Namemethyl 3-(2-chlorophenyl)-3-[1-(3,4,5-trimethoxyphenyl)ethylcarbamoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)NC(C)c1cc(OC)c(OC)c(OC)c1)c1ccccc1Cl
InChIInChI=1S/C22H27ClN2O6/c1-13(14-10-18(28-2)21(31-5)19(11-14)29-3)24-22(27)25-17(12-20(26)30-4)15-8-6-7-9-16(15)23/h6-11,13,17H,12H2,1-5H3,(H2,24,25,27)
InChIKeyCABHQAYCRKNJJP-UHFFFAOYSA-N
XLogP4.03
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-[1-(3,4,5-trimethoxyphenyl)ethylcarbamoylamino]propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-[1-(3,4,5-trimethoxyphenyl)ethylcarbamoylamino]propanoate (CID 55743646) is methyl 3-(2-chlorophenyl)-3-[1-(3,4,5-trimethoxyphenyl)ethylcarbamoylamino]propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-[1-(3,4,5-trimethoxyphenyl)ethylcarbamoylamino]propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-[1-(3,4,5-trimethoxyphenyl)ethylcarbamoylamino]propanoate is COC(=O)CC(NC(=O)NC(C)c1cc(OC)c(OC)c(OC)c1)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-[1-(3,4,5-trimethoxyphenyl)ethylcarbamoylamino]propanoate?
The InChIKey is CABHQAYCRKNJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O6/c1-13(14-10-18(28-2)21(31-5)19(11-14)29-3)24-22(27)25-17(12-20(26)30-4)15-8-6-7-9-16(15)23/h6-11,13,17H,12H2,1-5H3,(H2,24,25,27).
What are the key properties of methyl 3-(2-chlorophenyl)-3-[1-(3,4,5-trimethoxyphenyl)ethylcarbamoylamino]propanoate?
methyl 3-(2-chlorophenyl)-3-[1-(3,4,5-trimethoxyphenyl)ethylcarbamoylamino]propanoate has a molecular weight of 450.92 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-[1-(3,4,5-trimethoxyphenyl)ethylcarbamoylamino]propanoate is sourced from PubChem (CID 55743646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).