1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

C20H35FIN5O — CID 109475984

IUPAC1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NCC(C)N1CCN(C)CC1)Oc1cccc(F)c1.I
InChIInChI=1S/C20H34FN5O.HI/c1-5-18(27-19-8-6-7-17(21)13-19)15-24-20(22-3)23-14-16(2)26-11-9-25(4)10-12-26;/h6-8,13,16,18H,5,9-12,14-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyGHAGPWJOQIUZJB-UHFFFAOYSA-N
MW507.44 g/mol
LogP2.40
Rot. Bonds8

About 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 109475984) has the molecular formula C20H35FIN5O and a molecular weight of 507.44 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID109475984
Molecular FormulaC20H35FIN5O
Molecular Weight507.44 g/mol
Exact Mass507.19
IUPAC Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NCC(C)N1CCN(C)CC1)Oc1cccc(F)c1.I
InChIInChI=1S/C20H34FN5O.HI/c1-5-18(27-19-8-6-7-17(21)13-19)15-24-20(22-3)23-14-16(2)26-11-9-25(4)10-12-26;/h6-8,13,16,18H,5,9-12,14-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyGHAGPWJOQIUZJB-UHFFFAOYSA-N
XLogP2.40
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
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-3-[2-(3-fluorophenoxy)butyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475180
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682060
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
CID 109475948
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide
CID 109476316
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 109476333
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475845
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109475841
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 109476169

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 109475984) is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCC(CN/C(=N\C)NCC(C)N1CCN(C)CC1)Oc1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is GHAGPWJOQIUZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN5O.HI/c1-5-18(27-19-8-6-7-17(21)13-19)15-24-20(22-3)23-14-16(2)26-11-9-25(4)10-12-26;/h6-8,13,16,18H,5,9-12,14-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 507.44 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109475984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).