ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C16H29N7O2 — CID 111328340

IUPACethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1nncn1CC)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C16H29N7O2/c1-4-17-15(18-11-14-21-19-12-22(14)5-2)20-13-7-9-23(10-8-13)16(24)25-6-3/h12-13H,4-11H2,1-3H3,(H2,17,18,20)
InChIKeyBOAXREBOXVBQPA-UHFFFAOYSA-N
MW351.46 g/mol
LogP0.97
Rot. Bonds6

About ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328340) has the molecular formula C16H29N7O2 and a molecular weight of 351.46 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328340
Molecular FormulaC16H29N7O2
Molecular Weight351.46 g/mol
Exact Mass351.24
IUPAC Nameethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1nncn1CC)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C16H29N7O2/c1-4-17-15(18-11-14-21-19-12-22(14)5-2)20-13-7-9-23(10-8-13)16(24)25-6-3/h12-13H,4-11H2,1-3H3,(H2,17,18,20)
InChIKeyBOAXREBOXVBQPA-UHFFFAOYSA-N
XLogP0.97
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

1-cyclopropyl-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110988906
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256114
ethyl 4-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329703
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111788500
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082
ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111493139
ethyl 4-[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328765
ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329161
ethyl 4-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327423
ethyl 4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328040
ethyl 4-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327591

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111328340) is ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\Cc1nncn1CC)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is BOAXREBOXVBQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O2/c1-4-17-15(18-11-14-21-19-12-22(14)5-2)20-13-7-9-23(10-8-13)16(24)25-6-3/h12-13H,4-11H2,1-3H3,(H2,17,18,20).
What are the key properties of ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 351.46 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).