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

C20H32FIN4O — CID 111994352

IUPAC1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
SMILESC=CCN1CCC(N/C(=N/CC(C)Oc2ccc(F)cc2)NCC)CC1.I
InChIInChI=1S/C20H31FN4O.HI/c1-4-12-25-13-10-18(11-14-25)24-20(22-5-2)23-15-16(3)26-19-8-6-17(21)7-9-19;/h4,6-9,16,18H,1,5,10-15H2,2-3H3,(H2,22,23,24);1H
InChIKeyMBKLZTWKDLAXKK-UHFFFAOYSA-N
MW490.41 g/mol
LogP3.42
Rot. Bonds8

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

1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111994352) has the molecular formula C20H32FIN4O and a molecular weight of 490.41 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111994352
Molecular FormulaC20H32FIN4O
Molecular Weight490.41 g/mol
Exact Mass490.16
IUPAC Name1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
SMILESC=CCN1CCC(N/C(=N/CC(C)Oc2ccc(F)cc2)NCC)CC1.I
InChIInChI=1S/C20H31FN4O.HI/c1-4-12-25-13-10-18(11-14-25)24-20(22-5-2)23-15-16(3)26-19-8-6-17(21)7-9-19;/h4,6-9,16,18H,1,5,10-15H2,2-3H3,(H2,22,23,24);1H
InChIKeyMBKLZTWKDLAXKK-UHFFFAOYSA-N
XLogP3.42
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 53.42
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'}, {'alert_name': 'isolated_alkene', '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
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111497651
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111503283
1-cyclopropyl-3-ethyl-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111549082
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992314
1-cyclopentyl-3-ethyl-2-[2-(4-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111787760
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111788511
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
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111678497
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111995576
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993920

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide (CID 111994352) is 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide is C=CCN1CCC(N/C(=N/CC(C)Oc2ccc(F)cc2)NCC)CC1.I.
What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is MBKLZTWKDLAXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O.HI/c1-4-12-25-13-10-18(11-14-25)24-20(22-5-2)23-15-16(3)26-19-8-6-17(21)7-9-19;/h4,6-9,16,18H,1,5,10-15H2,2-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 490.41 g/mol, XLogP of 3.42, 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-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111994352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).