2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide

C47H90N2O4 — CID 172783440

IUPAC2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(OCCN1CCCCC1)C(OCCCCCCCC/C=C\CCCCCCCC)C(N)=O
InChIInChI=1S/C47H90N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-41-51-44-45(52-43-40-49-38-34-33-35-39-49)46(47(48)50)53-42-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45-46H,3-16,21-44H2,1-2H3,(H2,48,50)/b19-17-,20-18-
InChIKeyOOLVDRSIFCIJTJ-CLFAGFIQSA-N
MW747.25 g/mol
LogP12.82
Rot. Bonds41

About 2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide

2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide (PubChem CID 172783440) has the molecular formula C47H90N2O4 and a molecular weight of 747.25 g/mol. Its IUPAC name is 2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide.

Molecular Properties

Compound Name2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide
PubChem CID172783440
Molecular FormulaC47H90N2O4
Molecular Weight747.25 g/mol
Exact Mass746.69
IUPAC Name2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(OCCN1CCCCC1)C(OCCCCCCCC/C=C\CCCCCCCC)C(N)=O
InChIInChI=1S/C47H90N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-41-51-44-45(52-43-40-49-38-34-33-35-39-49)46(47(48)50)53-42-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45-46H,3-16,21-44H2,1-2H3,(H2,48,50)/b19-17-,20-18-
InChIKeyOOLVDRSIFCIJTJ-CLFAGFIQSA-N
XLogP12.82
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.25
LogP ≤ 512.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide
CID 67630187
1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine
CID 68663182
4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide
CID 151698007
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine
CID 44518310
N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine
CID 68661444
1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate
CID 123221177
1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 68662689
1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine
CID 70904795
7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid
CID 159040090
non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate
CID 123852655
1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine
CID 53304085

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide?
The IUPAC name of 2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide (CID 172783440) is 2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide.
What is the SMILES notation for 2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide?
The canonical SMILES for 2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide is CCCCCCCC/C=C\CCCCCCCCOCC(OCCN1CCCCC1)C(OCCCCCCCC/C=C\CCCCCCCC)C(N)=O.
What is the InChIKey of 2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide?
The InChIKey is OOLVDRSIFCIJTJ-CLFAGFIQSA-N. The full InChI is InChI=1S/C47H90N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-41-51-44-45(52-43-40-49-38-34-33-35-39-49)46(47(48)50)53-42-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45-46H,3-16,21-44H2,1-2H3,(H2,48,50)/b19-17-,20-18-.
What are the key properties of 2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide?
2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide has a molecular weight of 747.25 g/mol, XLogP of 12.82, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide is sourced from PubChem (CID 172783440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).