methyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzoate

C21H27NO6 — CID 13040884

IUPACmethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(O)CNCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H27NO6/c1-25-19-9-8-15(12-20(19)26-2)10-11-22-13-16(23)14-28-18-7-5-4-6-17(18)21(24)27-3/h4-9,12,16,22-23H,10-11,13-14H2,1-3H3
InChIKeyWJQYLQJHTIDOJN-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.06
Rot. Bonds11

About methyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzoate

methyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzoate (PubChem CID 13040884) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzoate
PubChem CID13040884
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Namemethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(O)CNCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H27NO6/c1-25-19-9-8-15(12-20(19)26-2)10-11-22-13-16(23)14-28-18-7-5-4-6-17(18)21(24)27-3/h4-9,12,16,22-23H,10-11,13-14H2,1-3H3
InChIKeyWJQYLQJHTIDOJN-UHFFFAOYSA-N
XLogP2.06
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzoate (CID 13040884) is methyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzoate is COC(=O)c1ccccc1OCC(O)CNCCc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzoate?
The InChIKey is WJQYLQJHTIDOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-25-19-9-8-15(12-20(19)26-2)10-11-22-13-16(23)14-28-18-7-5-4-6-17(18)21(24)27-3/h4-9,12,16,22-23H,10-11,13-14H2,1-3H3.
What are the key properties of methyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzoate?
methyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzoate has a molecular weight of 389.45 g/mol, XLogP of 2.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 13040884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).