1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide

C21H36FIN4O2 — CID 111992314

IUPAC1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NC1CCN(CC(C)C)CC1.I
InChIInChI=1S/C21H35FN4O2.HI/c1-4-23-21(25-18-9-11-26(12-10-18)14-16(2)3)24-13-19(27)15-28-20-7-5-17(22)6-8-20;/h5-8,16,18-19,27H,4,9-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyVFJLTBPEJVJULB-UHFFFAOYSA-N
MW522.45 g/mol
LogP2.86
Rot. Bonds9

About 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide

1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111992314) has the molecular formula C21H36FIN4O2 and a molecular weight of 522.45 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
PubChem CID111992314
Molecular FormulaC21H36FIN4O2
Molecular Weight522.45 g/mol
Exact Mass522.19
IUPAC Name1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NC1CCN(CC(C)C)CC1.I
InChIInChI=1S/C21H35FN4O2.HI/c1-4-23-21(25-18-9-11-26(12-10-18)14-16(2)3)24-13-19(27)15-28-20-7-5-17(22)6-8-20;/h5-8,16,18-19,27H,4,9-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyVFJLTBPEJVJULB-UHFFFAOYSA-N
XLogP2.86
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 52.86
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-2-[2-(4-fluorophenoxy)propyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111990902
ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329966
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111992358
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine;hydroiodide
CID 111994686
ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111993660
1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017226
1-cyclopropyl-3-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide
CID 110988978
1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316280
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386683
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125537
3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 111995063
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 109437385

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide (CID 111992314) is 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide is CCN/C(=N\CC(O)COc1ccc(F)cc1)NC1CCN(CC(C)C)CC1.I.
What is the InChIKey of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide?
The InChIKey is VFJLTBPEJVJULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN4O2.HI/c1-4-23-21(25-18-9-11-26(12-10-18)14-16(2)3)24-13-19(27)15-28-20-7-5-17(22)6-8-20;/h5-8,16,18-19,27H,4,9-15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide?
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 522.45 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111992314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).