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

C17H34IN3O3 — CID 110994064

IUPACethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCCCOCCCN/C(=N\C)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C17H33N3O3.HI/c1-4-6-12-22-13-8-10-19-17(18-3)20-11-7-9-15(14-20)16(21)23-5-2;/h15H,4-14H2,1-3H3,(H,18,19);1H
InChIKeyFGFFOBFKUCUUHO-UHFFFAOYSA-N
MW455.38 g/mol
LogP2.66
Rot. Bonds9

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

ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994064) has the molecular formula C17H34IN3O3 and a molecular weight of 455.38 g/mol. Its IUPAC name is ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110994064
Molecular FormulaC17H34IN3O3
Molecular Weight455.38 g/mol
Exact Mass455.16
IUPAC Nameethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCCCOCCCN/C(=N\C)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C17H33N3O3.HI/c1-4-6-12-22-13-8-10-19-17(18-3)20-11-7-9-15(14-20)16(21)23-5-2;/h15H,4-14H2,1-3H3,(H,18,19);1H
InChIKeyFGFFOBFKUCUUHO-UHFFFAOYSA-N
XLogP2.66
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994009
ethyl 1-[N-[2-(2-methoxyethoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993343
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993602
ethyl 1-[N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994394
ethyl 1-[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993475
ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994781
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
ethyl 4-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163796
ethyl 1-[N'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995074
ethyl 1-[N'-methyl-N-[2-(oxolan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994484
ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993274
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993822

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994064) is ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCCCOCCCN/C(=N\C)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is FGFFOBFKUCUUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3.HI/c1-4-6-12-22-13-8-10-19-17(18-3)20-11-7-9-15(14-20)16(21)23-5-2;/h15H,4-14H2,1-3H3,(H,18,19);1H.
What are the key properties of ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 455.38 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).