[3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate

C22H33N5O3 — CID 46863030

IUPAC[3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate
SMILESCN(Cc1cn(CC(O)COC(=O)NCc2ccccc2)nn1)CC1CCCCC1
InChIInChI=1S/C22H33N5O3/c1-26(13-19-10-6-3-7-11-19)14-20-15-27(25-24-20)16-21(28)17-30-22(29)23-12-18-8-4-2-5-9-18/h2,4-5,8-9,15,19,21,28H,3,6-7,10-14,16-17H2,1H3,(H,23,29)
InChIKeyKQWPTRUVHYRQJI-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.58
Rot. Bonds10

About [3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate

[3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate (PubChem CID 46863030) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is [3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate.

Molecular Properties

Compound Name[3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate
PubChem CID46863030
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name[3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate
SMILESCN(Cc1cn(CC(O)COC(=O)NCc2ccccc2)nn1)CC1CCCCC1
InChIInChI=1S/C22H33N5O3/c1-26(13-19-10-6-3-7-11-19)14-20-15-27(25-24-20)16-21(28)17-30-22(29)23-12-18-8-4-2-5-9-18/h2,4-5,8-9,15,19,21,28H,3,6-7,10-14,16-17H2,1H3,(H,23,29)
InChIKeyKQWPTRUVHYRQJI-UHFFFAOYSA-N
XLogP2.58
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate?
The IUPAC name of [3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate (CID 46863030) is [3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate.
What is the SMILES notation for [3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate?
The canonical SMILES for [3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate is CN(Cc1cn(CC(O)COC(=O)NCc2ccccc2)nn1)CC1CCCCC1.
What is the InChIKey of [3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate?
The InChIKey is KQWPTRUVHYRQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-26(13-19-10-6-3-7-11-19)14-20-15-27(25-24-20)16-21(28)17-30-22(29)23-12-18-8-4-2-5-9-18/h2,4-5,8-9,15,19,21,28H,3,6-7,10-14,16-17H2,1H3,(H,23,29).
What are the key properties of [3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate?
[3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate has a molecular weight of 415.54 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]-2-hydroxypropyl] N-benzylcarbamate is sourced from PubChem (CID 46863030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).