ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide

C17H28IN3O3 — CID 110054963

IUPACethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCC(N/C(=N/C)NCCc2ccco2)CC1.I
InChIInChI=1S/C17H27N3O3.HI/c1-3-22-16(21)13-6-8-14(9-7-13)20-17(18-2)19-11-10-15-5-4-12-23-15;/h4-5,12-14H,3,6-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyQELHPTHQZAEEDK-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.73
Rot. Bonds6

About ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide

ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide (PubChem CID 110054963) has the molecular formula C17H28IN3O3 and a molecular weight of 449.33 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
PubChem CID110054963
Molecular FormulaC17H28IN3O3
Molecular Weight449.33 g/mol
Exact Mass449.12
IUPAC Nameethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCC(N/C(=N/C)NCCc2ccco2)CC1.I
InChIInChI=1S/C17H27N3O3.HI/c1-3-22-16(21)13-6-8-14(9-7-13)20-17(18-2)19-11-10-15-5-4-12-23-15;/h4-5,12-14H,3,6-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyQELHPTHQZAEEDK-UHFFFAOYSA-N
XLogP2.73
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.73
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'}

Analyze ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate
CID 110054966
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-phenylcyclohexyl)guanidine
CID 110054544
N-cyclohexyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111356346
1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 110055087
ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111991762
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111861916
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110054053
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111861076
ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155299
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111860820
ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862064
4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
CID 110054981

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide (CID 110054963) is ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide is CCOC(=O)C1CCC(N/C(=N/C)NCCc2ccco2)CC1.I.
What is the InChIKey of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The InChIKey is QELHPTHQZAEEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.HI/c1-3-22-16(21)13-6-8-14(9-7-13)20-17(18-2)19-11-10-15-5-4-12-23-15;/h4-5,12-14H,3,6-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide has a molecular weight of 449.33 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide is sourced from PubChem (CID 110054963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).