1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide

C21H30FIN4O2 — CID 110054867

IUPAC1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NC1CCN(Cc2ccc(OC)c(F)c2)CC1.I
InChIInChI=1S/C21H29FN4O2.HI/c1-23-21(24-10-7-18-4-3-13-28-18)25-17-8-11-26(12-9-17)15-16-5-6-20(27-2)19(22)14-16;/h3-6,13-14,17H,7-12,15H2,1-2H3,(H2,23,24,25);1H
InChIKeyLJJMRGKJIVPYGO-UHFFFAOYSA-N
MW516.40 g/mol
LogP3.42
Rot. Bonds7

About 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110054867) has the molecular formula C21H30FIN4O2 and a molecular weight of 516.40 g/mol. Its IUPAC name is 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID110054867
Molecular FormulaC21H30FIN4O2
Molecular Weight516.40 g/mol
Exact Mass516.14
IUPAC Name1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NC1CCN(Cc2ccc(OC)c(F)c2)CC1.I
InChIInChI=1S/C21H29FN4O2.HI/c1-23-21(24-10-7-18-4-3-13-28-18)25-17-8-11-26(12-9-17)15-16-5-6-20(27-2)19(22)14-16;/h3-6,13-14,17H,7-12,15H2,1-2H3,(H2,23,24,25);1H
InChIKeyLJJMRGKJIVPYGO-UHFFFAOYSA-N
XLogP3.42
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
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

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-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110054053
1-butan-2-yl-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]guanidine
CID 110054856
1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 110055087
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110054385
4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide
CID 110053685
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 110054443
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine
CID 111993239
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 55958505
2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110954221
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355004
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111366872

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 110054867) is 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccco1)NC1CCN(Cc2ccc(OC)c(F)c2)CC1.I.
What is the InChIKey of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is LJJMRGKJIVPYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2.HI/c1-23-21(24-10-7-18-4-3-13-28-18)25-17-8-11-26(12-9-17)15-16-5-6-20(27-2)19(22)14-16;/h3-6,13-14,17H,7-12,15H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 516.40 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110054867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).