1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C20H34FIN4O2 — CID 109476156

IUPAC1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCCN1CCOCC1.I
InChIInChI=1S/C20H33FN4O2.HI/c1-3-18(27-19-8-5-7-17(21)15-19)16-24-20(22-4-2)23-9-6-10-25-11-13-26-14-12-25;/h5,7-8,15,18H,3-4,6,9-14,16H2,1-2H3,(H2,22,23,24);1H
InChIKeyHNPRUUYBLQSJKD-UHFFFAOYSA-N
MW508.42 g/mol
LogP2.88
Rot. Bonds10

About 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 109476156) has the molecular formula C20H34FIN4O2 and a molecular weight of 508.42 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID109476156
Molecular FormulaC20H34FIN4O2
Molecular Weight508.42 g/mol
Exact Mass508.17
IUPAC Name1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCCN1CCOCC1.I
InChIInChI=1S/C20H33FN4O2.HI/c1-3-18(27-19-8-5-7-17(21)15-19)16-24-20(22-4-2)23-9-6-10-25-11-13-26-14-12-25;/h5,7-8,15,18H,3-4,6,9-14,16H2,1-2H3,(H2,22,23,24);1H
InChIKeyHNPRUUYBLQSJKD-UHFFFAOYSA-N
XLogP2.88
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-fluorophenoxy)butyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 109475994
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 109475557
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111503041
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111681991
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111494306
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111547812
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 109476140
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 109475157
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 109475920
2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111800215
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 109475281
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine
CID 109475585

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 109476156) is 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCCN1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is HNPRUUYBLQSJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O2.HI/c1-3-18(27-19-8-5-7-17(21)15-19)16-24-20(22-4-2)23-9-6-10-25-11-13-26-14-12-25;/h5,7-8,15,18H,3-4,6,9-14,16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 508.42 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109476156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).