[2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate

C24H38N4O3 — CID 46862409

IUPAC[2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate
SMILESCCCCCCCC(=O)OCC(O)Cn1cc(CN(C)CCCc2ccccc2)nn1
InChIInChI=1S/C24H38N4O3/c1-3-4-5-6-10-15-24(30)31-20-23(29)19-28-18-22(25-26-28)17-27(2)16-11-14-21-12-8-7-9-13-21/h7-9,12-13,18,23,29H,3-6,10-11,14-17,19-20H2,1-2H3
InChIKeyZYURQSDFVVHQGH-UHFFFAOYSA-N
MW430.59 g/mol
LogP3.61
Rot. Bonds16

About [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate

[2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate (PubChem CID 46862409) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate
PubChem CID46862409
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name[2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate
SMILESCCCCCCCC(=O)OCC(O)Cn1cc(CN(C)CCCc2ccccc2)nn1
InChIInChI=1S/C24H38N4O3/c1-3-4-5-6-10-15-24(30)31-20-23(29)19-28-18-22(25-26-28)17-27(2)16-11-14-21-12-8-7-9-13-21/h7-9,12-13,18,23,29H,3-6,10-11,14-17,19-20H2,1-2H3
InChIKeyZYURQSDFVVHQGH-UHFFFAOYSA-N
XLogP3.61
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate?
The IUPAC name of [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate (CID 46862409) is [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate.
What is the SMILES notation for [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate?
The canonical SMILES for [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate is CCCCCCCC(=O)OCC(O)Cn1cc(CN(C)CCCc2ccccc2)nn1.
What is the InChIKey of [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate?
The InChIKey is ZYURQSDFVVHQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-3-4-5-6-10-15-24(30)31-20-23(29)19-28-18-22(25-26-28)17-27(2)16-11-14-21-12-8-7-9-13-21/h7-9,12-13,18,23,29H,3-6,10-11,14-17,19-20H2,1-2H3.
What are the key properties of [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate?
[2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate has a molecular weight of 430.59 g/mol, XLogP of 3.61, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate is sourced from PubChem (CID 46862409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).