2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate

C49H96N2O4 — CID 164814121

IUPAC2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)CCN(CCC(=O)OCC(CCCCCCCC)CCCCCCCC)CCN1CCCCC1
InChIInChI=1S/C49H96N2O4/c1-5-9-13-17-21-26-32-46(33-27-22-18-14-10-6-2)44-54-48(52)36-40-51(43-42-50-38-30-25-31-39-50)41-37-49(53)55-45-47(34-28-23-19-15-11-7-3)35-29-24-20-16-12-8-4/h46-47H,5-45H2,1-4H3
InChIKeyLHQLDPKHUXUXEY-UHFFFAOYSA-N
MW777.32 g/mol
LogP13.88
Rot. Bonds41

About 2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate

2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate (PubChem CID 164814121) has the molecular formula C49H96N2O4 and a molecular weight of 777.32 g/mol. Its IUPAC name is 2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate.

Molecular Properties

Compound Name2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate
PubChem CID164814121
Molecular FormulaC49H96N2O4
Molecular Weight777.32 g/mol
Exact Mass776.74
IUPAC Name2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)CCN(CCC(=O)OCC(CCCCCCCC)CCCCCCCC)CCN1CCCCC1
InChIInChI=1S/C49H96N2O4/c1-5-9-13-17-21-26-32-46(33-27-22-18-14-10-6-2)44-54-48(52)36-40-51(43-42-50-38-30-25-31-39-50)41-37-49(53)55-45-47(34-28-23-19-15-11-7-3)35-29-24-20-16-12-8-4/h46-47H,5-45H2,1-4H3
InChIKeyLHQLDPKHUXUXEY-UHFFFAOYSA-N
XLogP13.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.32
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate with MolForge

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Related Compounds

2-hexyldecyl 6-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(2-pyrrolidin-1-ylethyl)amino]hexanoate
CID 154625774
2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate
CID 164814001
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate
CID 168857954
4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane
CID 169182854
1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate
CID 146552089
2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate
CID 170161756
[2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate
CID 174306068
2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate
CID 164813939
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate
CID 171658866
3-[hexyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329905
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate
CID 174324526

Frequently Asked Questions

What is the IUPAC name of 2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate?
The IUPAC name of 2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate (CID 164814121) is 2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate.
What is the SMILES notation for 2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate?
The canonical SMILES for 2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate is CCCCCCCCC(CCCCCCCC)COC(=O)CCN(CCC(=O)OCC(CCCCCCCC)CCCCCCCC)CCN1CCCCC1.
What is the InChIKey of 2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate?
The InChIKey is LHQLDPKHUXUXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96N2O4/c1-5-9-13-17-21-26-32-46(33-27-22-18-14-10-6-2)44-54-48(52)36-40-51(43-42-50-38-30-25-31-39-50)41-37-49(53)55-45-47(34-28-23-19-15-11-7-3)35-29-24-20-16-12-8-4/h46-47H,5-45H2,1-4H3.
What are the key properties of 2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate?
2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate has a molecular weight of 777.32 g/mol, XLogP of 13.88, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate is sourced from PubChem (CID 164814121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).