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

C24H31N5O3 — CID 46862931

IUPAC[2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate
SMILESCN(CCCc1ccccc1)Cc1cn(CC(O)COC(=O)NCc2ccccc2)nn1
InChIInChI=1S/C24H31N5O3/c1-28(14-8-13-20-9-4-2-5-10-20)16-22-17-29(27-26-22)18-23(30)19-32-24(31)25-15-21-11-6-3-7-12-21/h2-7,9-12,17,23,30H,8,13-16,18-19H2,1H3,(H,25,31)
InChIKeyNQCWWSMJXDRDBC-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.63
Rot. Bonds12

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

[2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate (PubChem CID 46862931) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate
PubChem CID46862931
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name[2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate
SMILESCN(CCCc1ccccc1)Cc1cn(CC(O)COC(=O)NCc2ccccc2)nn1
InChIInChI=1S/C24H31N5O3/c1-28(14-8-13-20-9-4-2-5-10-20)16-22-17-29(27-26-22)18-23(30)19-32-24(31)25-15-21-11-6-3-7-12-21/h2-7,9-12,17,23,30H,8,13-16,18-19H2,1H3,(H,25,31)
InChIKeyNQCWWSMJXDRDBC-UHFFFAOYSA-N
XLogP2.63
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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] N-benzylcarbamate?
The IUPAC name of [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate (CID 46862931) is [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate.
What is the SMILES notation for [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate?
The canonical SMILES for [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate is CN(CCCc1ccccc1)Cc1cn(CC(O)COC(=O)NCc2ccccc2)nn1.
What is the InChIKey of [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate?
The InChIKey is NQCWWSMJXDRDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-28(14-8-13-20-9-4-2-5-10-20)16-22-17-29(27-26-22)18-23(30)19-32-24(31)25-15-21-11-6-3-7-12-21/h2-7,9-12,17,23,30H,8,13-16,18-19H2,1H3,(H,25,31).
What are the key properties of [2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate?
[2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate has a molecular weight of 437.54 g/mol, XLogP of 2.63, 12 rotatable bonds, 2 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] N-benzylcarbamate is sourced from PubChem (CID 46862931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).