1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide

C22H30FIN4O2 — CID 111996058

IUPAC1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NC1CCCN(c2cccc(F)c2)C1.I
InChIInChI=1S/C22H29FN4O2.HI/c1-3-24-22(25-14-16-9-10-21(29-2)20(28)12-16)26-18-7-5-11-27(15-18)19-8-4-6-17(23)13-19;/h4,6,8-10,12-13,18,28H,3,5,7,11,14-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyKVSPDXOYBBFTMH-UHFFFAOYSA-N
MW528.41 g/mol
LogP3.88
Rot. Bonds6

About 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111996058) has the molecular formula C22H30FIN4O2 and a molecular weight of 528.41 g/mol. Its IUPAC name is 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111996058
Molecular FormulaC22H30FIN4O2
Molecular Weight528.41 g/mol
Exact Mass528.14
IUPAC Name1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NC1CCCN(c2cccc(F)c2)C1.I
InChIInChI=1S/C22H29FN4O2.HI/c1-3-24-22(25-14-16-9-10-21(29-2)20(28)12-16)26-18-7-5-11-27(15-18)19-8-4-6-17(23)13-19;/h4,6,8-10,12-13,18,28H,3,5,7,11,14-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyKVSPDXOYBBFTMH-UHFFFAOYSA-N
XLogP3.88
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.41
LogP ≤ 53.88
H-Bond Donors ≤ 53
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-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111993913
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111995174
2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041265
1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909156
methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111920800
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908834
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide
CID 111997294
1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109395273
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111991686
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide
CID 111996080
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109387120
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109463429

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111996058) is 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(O)c1)NC1CCCN(c2cccc(F)c2)C1.I.
What is the InChIKey of 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KVSPDXOYBBFTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2.HI/c1-3-24-22(25-14-16-9-10-21(29-2)20(28)12-16)26-18-7-5-11-27(15-18)19-8-4-6-17(23)13-19;/h4,6,8-10,12-13,18,28H,3,5,7,11,14-15H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 528.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111996058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).