ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C18H34IN3O2 — CID 111156336

IUPACethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCC2CCCC2)CC1.I
InChIInChI=1S/C18H33N3O2.HI/c1-3-23-17(22)16-10-13-21(14-11-16)18(19-2)20-12-6-9-15-7-4-5-8-15;/h15-16H,3-14H2,1-2H3,(H,19,20);1H
InChIKeyKDFMDQBNFMHMNO-UHFFFAOYSA-N
MW451.39 g/mol
LogP3.43
Rot. Bonds6

About ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111156336) has the molecular formula C18H34IN3O2 and a molecular weight of 451.39 g/mol. Its IUPAC name is ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111156336
Molecular FormulaC18H34IN3O2
Molecular Weight451.39 g/mol
Exact Mass451.17
IUPAC Nameethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCC2CCCC2)CC1.I
InChIInChI=1S/C18H33N3O2.HI/c1-3-23-17(22)16-10-13-21(14-11-16)18(19-2)20-12-6-9-15-7-4-5-8-15;/h15-16H,3-14H2,1-2H3,(H,19,20);1H
InChIKeyKDFMDQBNFMHMNO-UHFFFAOYSA-N
XLogP3.43
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156205
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486
ethyl 1-[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157965
ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157789
ethyl 1-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111983779
ethyl 1-[N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156722
ethyl 1-[N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111511091
ethyl 1-[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154957
ethyl 1-[N-(3-methoxy-3-oxopropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156977
ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156532
ethyl 1-[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155028
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111156336) is ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N/C)NCCCC2CCCC2)CC1.I.
What is the InChIKey of ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is KDFMDQBNFMHMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2.HI/c1-3-23-17(22)16-10-13-21(14-11-16)18(19-2)20-12-6-9-15-7-4-5-8-15;/h15-16H,3-14H2,1-2H3,(H,19,20);1H.
What are the key properties of ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 451.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111156336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).