ethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate

C15H25N5O2 — CID 110994517

IUPACethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCCn2ccnc2)C1
InChIInChI=1S/C15H25N5O2/c1-3-22-14(21)13-5-4-8-20(11-13)15(16-2)18-7-10-19-9-6-17-12-19/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3,(H,16,18)
InChIKeyFGANJWIZBMHTNI-UHFFFAOYSA-N
MW307.40 g/mol
LogP0.73
Rot. Bonds5

About ethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994517) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is ethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
PubChem CID110994517
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Nameethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCCn2ccnc2)C1
InChIInChI=1S/C15H25N5O2/c1-3-22-14(21)13-5-4-8-20(11-13)15(16-2)18-7-10-19-9-6-17-12-19/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3,(H,16,18)
InChIKeyFGANJWIZBMHTNI-UHFFFAOYSA-N
XLogP0.73
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110995019
N-(2-imidazol-1-ylethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143155
ethyl 1-[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994009
ethyl 1-[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993475
ethyl 1-[N-[2-(2-methoxyethoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993343
ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994781
ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994064
ethyl 1-[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993347
ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993561
ethyl 1-[N'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995074
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994239

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate (CID 110994517) is ethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N/C)NCCn2ccnc2)C1.
What is the InChIKey of ethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The InChIKey is FGANJWIZBMHTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-3-22-14(21)13-5-4-8-20(11-13)15(16-2)18-7-10-19-9-6-17-12-19/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3,(H,16,18).
What are the key properties of ethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate has a molecular weight of 307.40 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).