ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C18H37IN4O2 — CID 111330207

IUPACethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCCC(C)(C)C)CC1.I
InChIInChI=1S/C18H36N4O2.HI/c1-6-24-17(23)22-13-9-15(10-14-22)21-16(19-5)20-12-8-7-11-18(2,3)4;/h15H,6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyDUMFMYDFKYZSDV-UHFFFAOYSA-N
MW468.42 g/mol
LogP3.61
Rot. Bonds6

About ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111330207) has the molecular formula C18H37IN4O2 and a molecular weight of 468.42 g/mol. Its IUPAC name is ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111330207
Molecular FormulaC18H37IN4O2
Molecular Weight468.42 g/mol
Exact Mass468.20
IUPAC Nameethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCCC(C)(C)C)CC1.I
InChIInChI=1S/C18H36N4O2.HI/c1-6-24-17(23)22-13-9-15(10-14-22)21-16(19-5)20-12-8-7-11-18(2,3)4;/h15H,6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyDUMFMYDFKYZSDV-UHFFFAOYSA-N
XLogP3.61
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
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 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[[N-(5-methoxy-5-oxopentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328161
ethyl 4-[[N-[3-(dimethylamino)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328247
ethyl 4-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327224
ethyl 4-[[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327668
ethyl 4-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327682
ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785158
ethyl 4-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328600
ethyl 4-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327488
ethyl 4-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327291
ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328647

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111330207) is ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCCCCC(C)(C)C)CC1.I.
What is the InChIKey of ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is DUMFMYDFKYZSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O2.HI/c1-6-24-17(23)22-13-9-15(10-14-22)21-16(19-5)20-12-8-7-11-18(2,3)4;/h15H,6-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 468.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111330207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).