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

C21H36FIN4O — CID 111990902

IUPAC1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)NC1CCN(CC(C)C)CC1.I
InChIInChI=1S/C21H35FN4O.HI/c1-5-23-21(25-19-10-12-26(13-11-19)15-16(2)3)24-14-17(4)27-20-8-6-18(22)7-9-20;/h6-9,16-17,19H,5,10-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyORDMKVFNWABXFU-UHFFFAOYSA-N
MW506.45 g/mol
LogP3.89
Rot. Bonds8

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

1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111990902) has the molecular formula C21H36FIN4O and a molecular weight of 506.45 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
PubChem CID111990902
Molecular FormulaC21H36FIN4O
Molecular Weight506.45 g/mol
Exact Mass506.19
IUPAC Name1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)NC1CCN(CC(C)C)CC1.I
InChIInChI=1S/C21H35FN4O.HI/c1-5-23-21(25-19-10-12-26(13-11-19)15-16(2)3)24-14-17(4)27-20-8-6-18(22)7-9-20;/h6-9,16-17,19H,5,10-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyORDMKVFNWABXFU-UHFFFAOYSA-N
XLogP3.89
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
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-(4-fluorophenoxy)propyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111994352
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111497651
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992314
1-cyclopropyl-3-ethyl-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111549082
1-cyclopentyl-3-ethyl-2-[2-(4-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111787760
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111503283
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111677844
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111502868
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111788511
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111678497
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111677829
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-propylguanidine
CID 111497477

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide (CID 111990902) is 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccc(F)cc1)NC1CCN(CC(C)C)CC1.I.
What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide?
The InChIKey is ORDMKVFNWABXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN4O.HI/c1-5-23-21(25-19-10-12-26(13-11-19)15-16(2)3)24-14-17(4)27-20-8-6-18(22)7-9-20;/h6-9,16-17,19H,5,10-15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide?
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 506.45 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111990902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).