ethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C19H31IN4O3 — CID 110053361

IUPACethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N\CCc2ccco2)NC2CCCC2)CC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-2-25-19(24)23-13-11-22(12-14-23)18(21-16-6-3-4-7-16)20-10-9-17-8-5-15-26-17;/h5,8,15-16H,2-4,6-7,9-14H2,1H3,(H,20,21);1H
InChIKeyLZQIAPGPJXYLJP-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.10
Rot. Bonds5

About ethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 110053361) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is ethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID110053361
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Nameethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N\CCc2ccco2)NC2CCCC2)CC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-2-25-19(24)23-13-11-22(12-14-23)18(21-16-6-3-4-7-16)20-10-9-17-8-5-15-26-17;/h5,8,15-16H,2-4,6-7,9-14H2,1H3,(H,20,21);1H
InChIKeyLZQIAPGPJXYLJP-UHFFFAOYSA-N
XLogP3.10
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.10
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

4-acetyl-N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111493547
ethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110053251
N-cyclohexyl-N'-[2-(furan-2-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956337
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 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110056772
N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 110057373
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 110053364
N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide
CID 110057464
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
[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-bis(furan-2-ylmethyl)azanium
CID 8842192
ethyl 1-[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 110053320

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 110053361) is ethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCOC(=O)N1CCN(/C(=N\CCc2ccco2)NC2CCCC2)CC1.I.
What is the InChIKey of ethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is LZQIAPGPJXYLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-2-25-19(24)23-13-11-22(12-14-23)18(21-16-6-3-4-7-16)20-10-9-17-8-5-15-26-17;/h5,8,15-16H,2-4,6-7,9-14H2,1H3,(H,20,21);1H.
What are the key properties of ethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110053361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).