ethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C20H32IN3O3 — CID 110053251

IUPACethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N\CCc2ccco2)NC2CCCC2)C1.I
InChIInChI=1S/C20H31N3O3.HI/c1-2-25-19(24)16-7-5-13-23(15-16)20(22-17-8-3-4-9-17)21-12-11-18-10-6-14-26-18;/h6,10,14,16-17H,2-5,7-9,11-13,15H2,1H3,(H,21,22);1H
InChIKeyGQKNOAVSRJMEKL-UHFFFAOYSA-N
MW489.40 g/mol
LogP3.60
Rot. Bonds6

About ethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110053251) has the molecular formula C20H32IN3O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is ethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110053251
Molecular FormulaC20H32IN3O3
Molecular Weight489.40 g/mol
Exact Mass489.15
IUPAC Nameethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N\CCc2ccco2)NC2CCCC2)C1.I
InChIInChI=1S/C20H31N3O3.HI/c1-2-25-19(24)16-7-5-13-23(15-16)20(22-17-8-3-4-9-17)21-12-11-18-10-6-14-26-18;/h6,10,14,16-17H,2-5,7-9,11-13,15H2,1H3,(H,21,22);1H
InChIKeyGQKNOAVSRJMEKL-UHFFFAOYSA-N
XLogP3.60
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
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-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110053361
N-cyclohexyl-N'-[2-(furan-2-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956337
4-acetyl-N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111493547
ethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994537
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110056141
ethyl 1-[2-(furan-2-yl)acetyl]piperidine-3-carboxylate
CID 110690641
ethyl 1-[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 110053320
1-cyclohexyl-2-[2-(furan-2-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059883
N-cyclopentyl-3-(2,5-dihydropyrrol-1-yl)-N'-[2-(furan-2-yl)ethyl]pyrrolidine-1-carboximidamide
CID 110056278
ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995048
ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994302
ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155299

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110053251) is ethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N\CCc2ccco2)NC2CCCC2)C1.I.
What is the InChIKey of ethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is GQKNOAVSRJMEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.HI/c1-2-25-19(24)16-7-5-13-23(15-16)20(22-17-8-3-4-9-17)21-12-11-18-10-6-14-26-18;/h6,10,14,16-17H,2-5,7-9,11-13,15H2,1H3,(H,21,22);1H.
What are the key properties of ethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110053251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).