3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate

C27H45NO8 — CID 59793356

IUPAC3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate
SMILESCCCC(=O)OCCCOCCCOCCCOC(=O)CCN(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H45NO8/c1-5-9-26(29)35-20-7-18-33-16-6-17-34-19-8-21-36-27(30)13-15-28(2)14-12-23-10-11-24(31-3)25(22-23)32-4/h10-11,22H,5-9,12-21H2,1-4H3
InChIKeyVQZPVSGUABTVHY-UHFFFAOYSA-N
MW511.66 g/mol
LogP3.66
Rot. Bonds22

About 3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate

3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate (PubChem CID 59793356) has the molecular formula C27H45NO8 and a molecular weight of 511.66 g/mol. Its IUPAC name is 3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate.

Molecular Properties

Compound Name3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate
PubChem CID59793356
Molecular FormulaC27H45NO8
Molecular Weight511.66 g/mol
Exact Mass511.31
IUPAC Name3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate
SMILESCCCC(=O)OCCCOCCCOCCCOC(=O)CCN(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H45NO8/c1-5-9-26(29)35-20-7-18-33-16-6-17-34-19-8-21-36-27(30)13-15-28(2)14-12-23-10-11-24(31-3)25(22-23)32-4/h10-11,22H,5-9,12-21H2,1-4H3
InChIKeyVQZPVSGUABTVHY-UHFFFAOYSA-N
XLogP3.66
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate?
The IUPAC name of 3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate (CID 59793356) is 3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate.
What is the SMILES notation for 3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate?
The canonical SMILES for 3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate is CCCC(=O)OCCCOCCCOCCCOC(=O)CCN(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate?
The InChIKey is VQZPVSGUABTVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO8/c1-5-9-26(29)35-20-7-18-33-16-6-17-34-19-8-21-36-27(30)13-15-28(2)14-12-23-10-11-24(31-3)25(22-23)32-4/h10-11,22H,5-9,12-21H2,1-4H3.
What are the key properties of 3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate?
3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate has a molecular weight of 511.66 g/mol, XLogP of 3.66, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoyloxy]propoxy]propoxy]propyl butanoate is sourced from PubChem (CID 59793356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).