ethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate

C18H33N3O2 — CID 111156315

IUPACethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC2CCCCC2C)CC1
InChIInChI=1S/C18H33N3O2/c1-4-23-17(22)15-9-11-21(12-10-15)18(19-3)20-13-16-8-6-5-7-14(16)2/h14-16H,4-13H2,1-3H3,(H,19,20)
InChIKeyALHFANYNRCQBML-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.66
Rot. Bonds4

About ethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111156315) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111156315
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Nameethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC2CCCCC2C)CC1
InChIInChI=1S/C18H33N3O2/c1-4-23-17(22)15-9-11-21(12-10-15)18(19-3)20-13-16-8-6-5-7-14(16)2/h14-16H,4-13H2,1-3H3,(H,19,20)
InChIKeyALHFANYNRCQBML-UHFFFAOYSA-N
XLogP2.66
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
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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Related Compounds

ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156336
ethyl 1-[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156205
ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156890
ethyl 1-[N-(3-methoxy-3-oxopropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156977
ethyl 1-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111983779
ethyl 1-[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157965
ethyl 1-[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155028
ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157789
ethyl 1-[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157139
ethyl 1-[N-[(1-benzylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157897
ethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157413
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111156315) is ethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCC2CCCCC2C)CC1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is ALHFANYNRCQBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-4-23-17(22)15-9-11-21(12-10-15)18(19-3)20-13-16-8-6-5-7-14(16)2/h14-16H,4-13H2,1-3H3,(H,19,20).
What are the key properties of ethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 323.48 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111156315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).