[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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Related Compounds

[2-hydroxy-3-[4-[[methyl(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate
CID 46862932
[3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate
CID 46862718
(2-hydroxy-3-phenylmethoxypropyl) N-benzylcarbamate
CID 132559738
trans-(1R,2R)-2-[4-[[cyclohexylmethyl(methyl)amino]methyl]triazol-1-yl]cyclohexan-1-ol
CID 46861982
1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol
CID 46863503
N-[[1-[2-[cyclopentylmethyl(methyl)amino]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 63655308
(3R,4S,6R)-N-benzyl-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942038
1-[cyclohexylmethyl(methyl)amino]-3-phenylpropan-2-one
CID 61446057
(3S,4R,6R)-N-benzyl-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162797222
(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942669
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
N-benzyl-N'-(cyclohexylmethyl)-N'-methylethane-1,2-diamine
CID 62558621

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).