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

C23H29N5O3 — CID 46862932

IUPAC[2-hydroxy-3-[4-[[methyl(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate
SMILESCN(CCc1ccccc1)Cc1cn(CC(O)COC(=O)NCc2ccccc2)nn1
InChIInChI=1S/C23H29N5O3/c1-27(13-12-19-8-4-2-5-9-19)15-21-16-28(26-25-21)17-22(29)18-31-23(30)24-14-20-10-6-3-7-11-20/h2-11,16,22,29H,12-15,17-18H2,1H3,(H,24,30)
InChIKeySWIIKUYLACGAIY-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.24
Rot. Bonds11

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

[2-hydroxy-3-[4-[[methyl(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate (PubChem CID 46862932) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[[methyl(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-[[methyl(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate
PubChem CID46862932
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name[2-hydroxy-3-[4-[[methyl(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate
SMILESCN(CCc1ccccc1)Cc1cn(CC(O)COC(=O)NCc2ccccc2)nn1
InChIInChI=1S/C23H29N5O3/c1-27(13-12-19-8-4-2-5-9-19)15-21-16-28(26-25-21)17-22(29)18-31-23(30)24-14-20-10-6-3-7-11-20/h2-11,16,22,29H,12-15,17-18H2,1H3,(H,24,30)
InChIKeySWIIKUYLACGAIY-UHFFFAOYSA-N
XLogP2.24
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate
CID 46863030
1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol
CID 46863503
(2-hydroxy-3-phenylmethoxypropyl) N-benzylcarbamate
CID 132559738
1-(4-aminopyrazol-1-yl)-3-[methyl(2-phenylethyl)amino]propan-2-ol
CID 65483698
2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 167629788
3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid
CID 167869215
[2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate
CID 67847449
2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 40777939
methyl propanoate;2-methylpropyl N-benzylcarbamate
CID 67451217
3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid
CID 107461047
benzene;ethyl N-benzylcarbamate
CID 67715166
[3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate
CID 46862718

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-[[methyl(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate?
The IUPAC name of [2-hydroxy-3-[4-[[methyl(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate (CID 46862932) is [2-hydroxy-3-[4-[[methyl(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate.
What is the SMILES notation for [2-hydroxy-3-[4-[[methyl(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate?
The canonical SMILES for [2-hydroxy-3-[4-[[methyl(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate is CN(CCc1ccccc1)Cc1cn(CC(O)COC(=O)NCc2ccccc2)nn1.
What is the InChIKey of [2-hydroxy-3-[4-[[methyl(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate?
The InChIKey is SWIIKUYLACGAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-27(13-12-19-8-4-2-5-9-19)15-21-16-28(26-25-21)17-22(29)18-31-23(30)24-14-20-10-6-3-7-11-20/h2-11,16,22,29H,12-15,17-18H2,1H3,(H,24,30).
What are the key properties of [2-hydroxy-3-[4-[[methyl(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate?
[2-hydroxy-3-[4-[[methyl(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate has a molecular weight of 423.52 g/mol, XLogP of 2.24, 11 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(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate is sourced from PubChem (CID 46862932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).