1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide

C19H25FIN3O — CID 111037157

IUPAC1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCCCOc2ccc(F)cc2)c1.I
InChIInChI=1S/C19H24FN3O.HI/c1-14-11-15(2)13-17(12-14)23-19(21)22-9-3-4-10-24-18-7-5-16(20)6-8-18;/h5-8,11-13H,3-4,9-10H2,1-2H3,(H3,21,22,23);1H
InChIKeyLYKPPWJQQZUQLO-UHFFFAOYSA-N
MW457.33 g/mol
LogP4.65
Rot. Bonds7

About 1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide (PubChem CID 111037157) has the molecular formula C19H25FIN3O and a molecular weight of 457.33 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide
PubChem CID111037157
Molecular FormulaC19H25FIN3O
Molecular Weight457.33 g/mol
Exact Mass457.10
IUPAC Name1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCCCOc2ccc(F)cc2)c1.I
InChIInChI=1S/C19H24FN3O.HI/c1-14-11-15(2)13-17(12-14)23-19(21)22-9-3-4-10-24-18-7-5-16(20)6-8-18;/h5-8,11-13H,3-4,9-10H2,1-2H3,(H3,21,22,23);1H
InChIKeyLYKPPWJQQZUQLO-UHFFFAOYSA-N
XLogP4.65
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[4-(4-fluorophenoxy)butyl]-1-phenylguanidine
CID 110925211
1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111068931
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088263
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111100919
1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032052
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111806119
1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine
CID 111091728
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101
2-[2-(3,5-dimethylphenoxy)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111078554
2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine
CID 111088991
ethane;N'-[3-(4-fluorophenoxy)propyl]ethanimidamide
CID 145335762
1-(3,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059744

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide (CID 111037157) is 1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CCCCOc2ccc(F)cc2)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide?
The InChIKey is LYKPPWJQQZUQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O.HI/c1-14-11-15(2)13-17(12-14)23-19(21)22-9-3-4-10-24-18-7-5-16(20)6-8-18;/h5-8,11-13H,3-4,9-10H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide has a molecular weight of 457.33 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111037157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).