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

C18H37IN4O3 — CID 111789927

IUPACethyl 4-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCC(OCC)C(C)C)CC1.I
InChIInChI=1S/C18H36N4O3.HI/c1-6-24-16(14(3)4)8-11-20-17(19-5)21-15-9-12-22(13-10-15)18(23)25-7-2;/h14-16H,6-13H2,1-5H3,(H2,19,20,21);1H
InChIKeySTZUQBSDJGNPCU-UHFFFAOYSA-N
MW484.42 g/mol
LogP2.84
Rot. Bonds8

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

ethyl 4-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111789927) has the molecular formula C18H37IN4O3 and a molecular weight of 484.42 g/mol. Its IUPAC name is ethyl 4-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111789927
Molecular FormulaC18H37IN4O3
Molecular Weight484.42 g/mol
Exact Mass484.19
IUPAC Nameethyl 4-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCC(OCC)C(C)C)CC1.I
InChIInChI=1S/C18H36N4O3.HI/c1-6-24-16(14(3)4)8-11-20-17(19-5)21-15-9-12-22(13-10-15)18(23)25-7-2;/h14-16H,6-13H2,1-5H3,(H2,19,20,21);1H
InChIKeySTZUQBSDJGNPCU-UHFFFAOYSA-N
XLogP2.84
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327291
ethyl 4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328360
1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111546596
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329741
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329742
ethyl 4-[[N-[3-(dimethylamino)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328247
ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328647
ethyl 4-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329159
ethyl 4-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327488
ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330207

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111789927) is ethyl 4-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCCC(OCC)C(C)C)CC1.I.
What is the InChIKey of ethyl 4-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is STZUQBSDJGNPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O3.HI/c1-6-24-16(14(3)4)8-11-20-17(19-5)21-15-9-12-22(13-10-15)18(23)25-7-2;/h14-16H,6-13H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of ethyl 4-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 484.42 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111789927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).