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

C23H31NO6 — CID 13040909

IUPACmethyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H31NO6/c1-27-21-10-6-18(14-22(21)28-2)12-13-24-15-19(25)16-30-20-8-4-17(5-9-20)7-11-23(26)29-3/h4-6,8-10,14,19,24-25H,7,11-13,15-16H2,1-3H3
InChIKeyXSZPFAQPQNXBLL-UHFFFAOYSA-N
MW417.50 g/mol
LogP2.38
Rot. Bonds13

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

methyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate (PubChem CID 13040909) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is methyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate
PubChem CID13040909
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Namemethyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H31NO6/c1-27-21-10-6-18(14-22(21)28-2)12-13-24-15-19(25)16-30-20-8-4-17(5-9-20)7-11-23(26)29-3/h4-6,8-10,14,19,24-25H,7,11-13,15-16H2,1-3H3
InChIKeyXSZPFAQPQNXBLL-UHFFFAOYSA-N
XLogP2.38
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.38
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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Related Compounds

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CID 104769
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CID 35330
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CID 5311064
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CID 71486
Dipivefrin
CID 3105
Bevantolol Hydrochloride
CID 39324
Bevantolol
CID 2372
Metoprolol Acid
CID 62936
Ibopamine
CID 68555
Ibopamine Hydrochloride
CID 156320
Talibegron Hydrochloride
CID 158793

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate (CID 13040909) is methyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate?
The InChIKey is XSZPFAQPQNXBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6/c1-27-21-10-6-18(14-22(21)28-2)12-13-24-15-19(25)16-30-20-8-4-17(5-9-20)7-11-23(26)29-3/h4-6,8-10,14,19,24-25H,7,11-13,15-16H2,1-3H3.
What are the key properties of methyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate?
methyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate has a molecular weight of 417.50 g/mol, XLogP of 2.38, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate is sourced from PubChem (CID 13040909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).