methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate

C21H29N5O3 — CID 45244526

IUPACmethyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
SMILESCCN(CC)C(=O)c1cn(C2CCCN(Cc3ccc(C(=O)OC)cc3)C2)nn1
InChIInChI=1S/C21H29N5O3/c1-4-25(5-2)20(27)19-15-26(23-22-19)18-7-6-12-24(14-18)13-16-8-10-17(11-9-16)21(28)29-3/h8-11,15,18H,4-7,12-14H2,1-3H3
InChIKeyMZKJMGICOIFGNX-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.38
Rot. Bonds7

About methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate

methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate (PubChem CID 45244526) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
PubChem CID45244526
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Namemethyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
SMILESCCN(CC)C(=O)c1cn(C2CCCN(Cc3ccc(C(=O)OC)cc3)C2)nn1
InChIInChI=1S/C21H29N5O3/c1-4-25(5-2)20(27)19-15-26(23-22-19)18-7-6-12-24(14-18)13-16-8-10-17(11-9-16)21(28)29-3/h8-11,15,18H,4-7,12-14H2,1-3H3
InChIKeyMZKJMGICOIFGNX-UHFFFAOYSA-N
XLogP2.38
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

N,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide
CID 45488640
[1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903158
US10344025, Example 185
CID 118646627
ethyl 1-({[2-(ethoxycarbonyl)phenyl]carbamoyl}methyl)-1H-1,2,3-triazole-4-carboxylate
CID 3239545
[1-[(3S,4S,6R)-1-hexanoyl-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902544
[1-[(2R,4R,5R)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903057
Methyl 4-[1-(phenylmethyl)-1H-1,2,3-triazol-4-yl]benzoate
CID 134941980
methyl 1-({1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}carbonyl)-2-piperidinecarboxylate
CID 45188378
[1-[(2R,4R,5R)-1-hexanoyl-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903048
[1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903151
[1-[(3R,4R,6R)-1-hexanoyl-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46903187
Methyl 4-[[methyl(1,2,5-thiadiazole-3-carbonyl)amino]methyl]benzoate
CID 47261223

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate (CID 45244526) is methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate is CCN(CC)C(=O)c1cn(C2CCCN(Cc3ccc(C(=O)OC)cc3)C2)nn1.
What is the InChIKey of methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate?
The InChIKey is MZKJMGICOIFGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-4-25(5-2)20(27)19-15-26(23-22-19)18-7-6-12-24(14-18)13-16-8-10-17(11-9-16)21(28)29-3/h8-11,15,18H,4-7,12-14H2,1-3H3.
What are the key properties of methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate has a molecular weight of 399.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 45244526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).