1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide

C22H30FIN4O — CID 111995140

IUPAC1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccccc1F)NC1CCCN(c2ccccc2)C1.I
InChIInChI=1S/C22H29FN4O.HI/c1-2-24-22(25-15-21(28)19-12-6-7-13-20(19)23)26-17-9-8-14-27(16-17)18-10-4-3-5-11-18;/h3-7,10-13,17,21,28H,2,8-9,14-16H2,1H3,(H2,24,25,26);1H
InChIKeyJQUMYRVBVKJQRJ-UHFFFAOYSA-N
MW512.41 g/mol
LogP3.70
Rot. Bonds6

About 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide

1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide (PubChem CID 111995140) has the molecular formula C22H30FIN4O and a molecular weight of 512.41 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
PubChem CID111995140
Molecular FormulaC22H30FIN4O
Molecular Weight512.41 g/mol
Exact Mass512.14
IUPAC Name1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccccc1F)NC1CCCN(c2ccccc2)C1.I
InChIInChI=1S/C22H29FN4O.HI/c1-2-24-22(25-15-21(28)19-12-6-7-13-20(19)23)26-17-9-8-14-27(16-17)18-10-4-3-5-11-18;/h3-7,10-13,17,21,28H,2,8-9,14-16H2,1H3,(H2,24,25,26);1H
InChIKeyJQUMYRVBVKJQRJ-UHFFFAOYSA-N
XLogP3.70
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111995303
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111993818
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111990604
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 111995448
1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111990028
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111992190
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111989824
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111992195
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine
CID 111990315
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine
CID 111995287
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
CID 75468701
1-ethyl-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111994151

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide (CID 111995140) is 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccccc1F)NC1CCCN(c2ccccc2)C1.I.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide?
The InChIKey is JQUMYRVBVKJQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O.HI/c1-2-24-22(25-15-21(28)19-12-6-7-13-20(19)23)26-17-9-8-14-27(16-17)18-10-4-3-5-11-18;/h3-7,10-13,17,21,28H,2,8-9,14-16H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide?
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide has a molecular weight of 512.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111995140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).