ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C20H34IN3O4 — CID 111155299

IUPACethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOCCC/N=C(\NCCc1ccco1)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C20H33N3O4.HI/c1-3-25-15-6-11-21-20(22-12-8-18-7-5-16-27-18)23-13-9-17(10-14-23)19(24)26-4-2;/h5,7,16-17H,3-4,6,8-15H2,1-2H3,(H,21,22);1H
InChIKeyZVKNSVQJVNIOIT-UHFFFAOYSA-N
MW507.41 g/mol
LogP3.09
Rot. Bonds10

About ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111155299) has the molecular formula C20H34IN3O4 and a molecular weight of 507.41 g/mol. Its IUPAC name is ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111155299
Molecular FormulaC20H34IN3O4
Molecular Weight507.41 g/mol
Exact Mass507.16
IUPAC Nameethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOCCC/N=C(\NCCc1ccco1)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C20H33N3O4.HI/c1-3-25-15-6-11-21-20(22-12-8-18-7-5-16-27-18)23-13-9-17(10-14-23)19(24)26-4-2;/h5,7,16-17H,3-4,6,8-15H2,1-2H3,(H,21,22);1H
InChIKeyZVKNSVQJVNIOIT-UHFFFAOYSA-N
XLogP3.09
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

N'-(3-ethoxypropyl)-4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111166558
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419870
ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate
CID 110054966
N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 111378968
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301967
tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730558
2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412165
tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730559
methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252705
ethyl 1-[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 110053320
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 110057585
methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252147

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111155299) is ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOCCC/N=C(\NCCc1ccco1)N1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is ZVKNSVQJVNIOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4.HI/c1-3-25-15-6-11-21-20(22-12-8-18-7-5-16-27-18)23-13-9-17(10-14-23)19(24)26-4-2;/h5,7,16-17H,3-4,6,8-15H2,1-2H3,(H,21,22);1H.
What are the key properties of ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 507.41 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111155299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).