1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide

C21H30FIN4O2 — CID 110061109

IUPAC1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCC/N=C(\NCCc1ccco1)NC1CCCN(c2ccccc2F)C1.I
InChIInChI=1S/C21H29FN4O2.HI/c1-27-15-12-24-21(23-11-10-18-7-5-14-28-18)25-17-6-4-13-26(16-17)20-9-3-2-8-19(20)22;/h2-3,5,7-9,14,17H,4,6,10-13,15-16H2,1H3,(H2,23,24,25);1H
InChIKeyXMOATIVTRACVED-UHFFFAOYSA-N
MW516.40 g/mol
LogP3.43
Rot. Bonds8

About 1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide

1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 110061109) has the molecular formula C21H30FIN4O2 and a molecular weight of 516.40 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID110061109
Molecular FormulaC21H30FIN4O2
Molecular Weight516.40 g/mol
Exact Mass516.14
IUPAC Name1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCC/N=C(\NCCc1ccco1)NC1CCCN(c2ccccc2F)C1.I
InChIInChI=1S/C21H29FN4O2.HI/c1-27-15-12-24-21(23-11-10-18-7-5-14-28-18)25-17-6-4-13-26(16-17)20-9-3-2-8-19(20)22;/h2-3,5,7-9,14,17H,4,6,10-13,15-16H2,1H3,(H2,23,24,25);1H
InChIKeyXMOATIVTRACVED-UHFFFAOYSA-N
XLogP3.43
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 53.43
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'}

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Related Compounds

1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110059312
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110057228
1-[2-(furan-2-yl)ethyl]-3-(4-hydroxycyclohexyl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111540717
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide
CID 110056729
1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(2-methylsulfanylethyl)guanidine
CID 110059224
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110054385
methyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110055218
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110054851
1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110054174
1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110059245
1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 110055087
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 110056026

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide (CID 110061109) is 1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide is COCC/N=C(\NCCc1ccco1)NC1CCCN(c2ccccc2F)C1.I.
What is the InChIKey of 1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is XMOATIVTRACVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2.HI/c1-27-15-12-24-21(23-11-10-18-7-5-14-28-18)25-17-6-4-13-26(16-17)20-9-3-2-8-19(20)22;/h2-3,5,7-9,14,17H,4,6,10-13,15-16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?
1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 516.40 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 110061109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).