ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C21H37IN4O3 — CID 111861916

IUPACethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/CCCC(C)C)NCCc2ccco2)CC1.I
InChIInChI=1S/C21H36N4O3.HI/c1-4-27-21(26)25-14-10-18(11-15-25)24-20(22-12-5-7-17(2)3)23-13-9-19-8-6-16-28-19;/h6,8,16-18H,4-5,7,9-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyAWZLDUSEBJHOIL-UHFFFAOYSA-N
MW520.46 g/mol
LogP4.03
Rot. Bonds9

About ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111861916) has the molecular formula C21H37IN4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111861916
Molecular FormulaC21H37IN4O3
Molecular Weight520.46 g/mol
Exact Mass520.19
IUPAC Nameethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/CCCC(C)C)NCCc2ccco2)CC1.I
InChIInChI=1S/C21H36N4O3.HI/c1-4-27-21(26)25-14-10-18(11-15-25)24-20(22-12-5-7-17(2)3)23-13-9-19-8-6-16-28-19;/h6,8,16-18H,4-5,7,9-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyAWZLDUSEBJHOIL-UHFFFAOYSA-N
XLogP4.03
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
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'}

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

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Related Compounds

ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111860820
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111861076
4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
CID 110054981
ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862064
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110051036
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110058529
methyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110055218
ethyl 4-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862391
2-[4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 110054619
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110056916
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
CID 110054598
2-[4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 110054620

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111861916) is ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/CCCC(C)C)NCCc2ccco2)CC1.I.
What is the InChIKey of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is AWZLDUSEBJHOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-4-27-21(26)25-14-10-18(11-15-25)24-20(22-12-5-7-17(2)3)23-13-9-19-8-6-16-28-19;/h6,8,16-18H,4-5,7,9-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 4.03, 9 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'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111861916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).