4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane

C46H92N2O6 — CID 169182854

IUPAC4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane
SMILESCC.CCCCCCCCCCCCOCCCCOC(=O)CCN(CCC(=O)OCCCCOCCCCCCCCCCCC)CCN1CCCC1
InChIInChI=1S/C44H86N2O6.C2H6/c1-3-5-7-9-11-13-15-17-19-23-37-49-39-25-27-41-51-43(47)29-33-46(36-35-45-31-21-22-32-45)34-30-44(48)52-42-28-26-40-50-38-24-20-18-16-14-12-10-8-6-4-2;1-2/h3-42H2,1-2H3;1-2H3
InChIKeyGMEYJASESBQJBV-UHFFFAOYSA-N
MW769.25 g/mol
LogP11.71
Rot. Bonds41

About 4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane

4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane (PubChem CID 169182854) has the molecular formula C46H92N2O6 and a molecular weight of 769.25 g/mol. Its IUPAC name is 4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane.

Molecular Properties

Compound Name4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane
PubChem CID169182854
Molecular FormulaC46H92N2O6
Molecular Weight769.25 g/mol
Exact Mass768.70
IUPAC Name4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane
SMILESCC.CCCCCCCCCCCCOCCCCOC(=O)CCN(CCC(=O)OCCCCOCCCCCCCCCCCC)CCN1CCCC1
InChIInChI=1S/C44H86N2O6.C2H6/c1-3-5-7-9-11-13-15-17-19-23-37-49-39-25-27-41-51-43(47)29-33-46(36-35-45-31-21-22-32-45)34-30-44(48)52-42-28-26-40-50-38-24-20-18-16-14-12-10-8-6-4-2;1-2/h3-42H2,1-2H3;1-2H3
InChIKeyGMEYJASESBQJBV-UHFFFAOYSA-N
XLogP11.71
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.25
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate
CID 169182897
methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207701
dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 73388404
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate
CID 164814121
3-[hexyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329905
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
dodecyl 3-[(3-oxo-3-tetradecoxypropyl)-[2-(2-piperazin-1-ylethyldisulfanyl)ethyl]amino]propanoate
CID 171467661
pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 167418965
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
[(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate
CID 176630173

Frequently Asked Questions

What is the IUPAC name of 4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane?
The IUPAC name of 4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane (CID 169182854) is 4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane.
What is the SMILES notation for 4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane?
The canonical SMILES for 4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane is CC.CCCCCCCCCCCCOCCCCOC(=O)CCN(CCC(=O)OCCCCOCCCCCCCCCCCC)CCN1CCCC1.
What is the InChIKey of 4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane?
The InChIKey is GMEYJASESBQJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86N2O6.C2H6/c1-3-5-7-9-11-13-15-17-19-23-37-49-39-25-27-41-51-43(47)29-33-46(36-35-45-31-21-22-32-45)34-30-44(48)52-42-28-26-40-50-38-24-20-18-16-14-12-10-8-6-4-2;1-2/h3-42H2,1-2H3;1-2H3.
What are the key properties of 4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane?
4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane has a molecular weight of 769.25 g/mol, XLogP of 11.71, 41 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane is sourced from PubChem (CID 169182854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).