ethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C19H33N3O2 — CID 111157139

IUPACethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N\C)NCCC2CC3CCC2C3)CC1
InChIInChI=1S/C19H33N3O2/c1-3-24-18(23)15-7-10-22(11-8-15)19(20-2)21-9-6-17-13-14-4-5-16(17)12-14/h14-17H,3-13H2,1-2H3,(H,20,21)
InChIKeyJEZVUUHNGIDMCL-UHFFFAOYSA-N
MW335.49 g/mol
LogP2.66
Rot. Bonds5

About ethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111157139) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is ethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111157139
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Nameethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N\C)NCCC2CC3CCC2C3)CC1
InChIInChI=1S/C19H33N3O2/c1-3-24-18(23)15-7-10-22(11-8-15)19(20-2)21-9-6-17-13-14-4-5-16(17)12-14/h14-17H,3-13H2,1-2H3,(H,20,21)
InChIKeyJEZVUUHNGIDMCL-UHFFFAOYSA-N
XLogP2.66
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111157139) is ethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N\C)NCCC2CC3CCC2C3)CC1.
What is the InChIKey of ethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is JEZVUUHNGIDMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-3-24-18(23)15-7-10-22(11-8-15)19(20-2)21-9-6-17-13-14-4-5-16(17)12-14/h14-17H,3-13H2,1-2H3,(H,20,21).
What are the key properties of ethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 335.49 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111157139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).