ethyl 4-[[1-(piperidin-3-ylmethyl)triazole-4-carbonyl]amino]piperidine-1-carboxylate

C17H28N6O3 — CID 50962819

IUPACethyl 4-[[1-(piperidin-3-ylmethyl)triazole-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cn(CC3CCCNC3)nn2)CC1
InChIInChI=1S/C17H28N6O3/c1-2-26-17(25)22-8-5-14(6-9-22)19-16(24)15-12-23(21-20-15)11-13-4-3-7-18-10-13/h12-14,18H,2-11H2,1H3,(H,19,24)
InChIKeySTBJLCMGFHAEPR-UHFFFAOYSA-N
MW364.45 g/mol
LogP0.63
Rot. Bonds5

About ethyl 4-[[1-(piperidin-3-ylmethyl)triazole-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[1-(piperidin-3-ylmethyl)triazole-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 50962819) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl 4-[[1-(piperidin-3-ylmethyl)triazole-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(piperidin-3-ylmethyl)triazole-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID50962819
Molecular FormulaC17H28N6O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC Nameethyl 4-[[1-(piperidin-3-ylmethyl)triazole-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cn(CC3CCCNC3)nn2)CC1
InChIInChI=1S/C17H28N6O3/c1-2-26-17(25)22-8-5-14(6-9-22)19-16(24)15-12-23(21-20-15)11-13-4-3-7-18-10-13/h12-14,18H,2-11H2,1H3,(H,19,24)
InChIKeySTBJLCMGFHAEPR-UHFFFAOYSA-N
XLogP0.63
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(piperidin-3-ylmethyl)triazole-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-(piperidin-3-ylmethyl)triazole-4-carbonyl]amino]piperidine-1-carboxylate (CID 50962819) is ethyl 4-[[1-(piperidin-3-ylmethyl)triazole-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(piperidin-3-ylmethyl)triazole-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-(piperidin-3-ylmethyl)triazole-4-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cn(CC3CCCNC3)nn2)CC1.
What is the InChIKey of ethyl 4-[[1-(piperidin-3-ylmethyl)triazole-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is STBJLCMGFHAEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3/c1-2-26-17(25)22-8-5-14(6-9-22)19-16(24)15-12-23(21-20-15)11-13-4-3-7-18-10-13/h12-14,18H,2-11H2,1H3,(H,19,24).
What are the key properties of ethyl 4-[[1-(piperidin-3-ylmethyl)triazole-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-(piperidin-3-ylmethyl)triazole-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(piperidin-3-ylmethyl)triazole-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 50962819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).