1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine

C49H84N2O2 — CID 68662455

IUPAC1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine
SMILESCCCCCC=CCC=CCCCCCCCCOCC(CN1CCN(c2ccccc2)CC1)OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C49H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-44-52-47-49(46-50-40-42-51(43-41-50)48-38-34-33-35-39-48)53-45-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,33-35,38-39,49H,3-10,15-16,21-32,36-37,40-47H2,1-2H3
InChIKeyQURIGRNQITZPNE-UHFFFAOYSA-N
MW733.22 g/mol
LogP13.84
Rot. Bonds36

About 1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine

1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine (PubChem CID 68662455) has the molecular formula C49H84N2O2 and a molecular weight of 733.22 g/mol. Its IUPAC name is 1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine
PubChem CID68662455
Molecular FormulaC49H84N2O2
Molecular Weight733.22 g/mol
Exact Mass732.65
IUPAC Name1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine
SMILESCCCCCC=CCC=CCCCCCCCCOCC(CN1CCN(c2ccccc2)CC1)OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C49H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-44-52-47-49(46-50-40-42-51(43-41-50)48-38-34-33-35-39-48)53-45-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,33-35,38-39,49H,3-10,15-16,21-32,36-37,40-47H2,1-2H3
InChIKeyQURIGRNQITZPNE-UHFFFAOYSA-N
XLogP13.84
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.22
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine
CID 44515890
1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine
CID 44518310
2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene
CID 123936559
1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 68663211
1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 68662689
N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
CID 71611856
[3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene
CID 100961937
1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine
CID 68663182
3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
CID 123603884
1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine
CID 53304085
1-[(2R)-2,3-dimethoxypropyl]-4-phenylpiperazine
CID 95561199
1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol
CID 53340855

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine?
The IUPAC name of 1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine (CID 68662455) is 1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine?
The canonical SMILES for 1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine is CCCCCC=CCC=CCCCCCCCCOCC(CN1CCN(c2ccccc2)CC1)OCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine?
The InChIKey is QURIGRNQITZPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-44-52-47-49(46-50-40-42-51(43-41-50)48-38-34-33-35-39-48)53-45-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,33-35,38-39,49H,3-10,15-16,21-32,36-37,40-47H2,1-2H3.
What are the key properties of 1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine?
1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine has a molecular weight of 733.22 g/mol, XLogP of 13.84, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine is sourced from PubChem (CID 68662455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).