1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide

C19H26IN3O2 — CID 111800259

IUPAC1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide
SMILESCCC(C/N=C(\N)Nc1cccc(OC)c1)Oc1cccc(C)c1.I
InChIInChI=1S/C19H25N3O2.HI/c1-4-16(24-18-10-5-7-14(2)11-18)13-21-19(20)22-15-8-6-9-17(12-15)23-3;/h5-12,16H,4,13H2,1-3H3,(H3,20,21,22);1H
InChIKeyCEYHGWOBZRBPGG-UHFFFAOYSA-N
MW455.34 g/mol
LogP4.21
Rot. Bonds7

About 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide

1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide (PubChem CID 111800259) has the molecular formula C19H26IN3O2 and a molecular weight of 455.34 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide
PubChem CID111800259
Molecular FormulaC19H26IN3O2
Molecular Weight455.34 g/mol
Exact Mass455.11
IUPAC Name1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide
SMILESCCC(C/N=C(\N)Nc1cccc(OC)c1)Oc1cccc(C)c1.I
InChIInChI=1S/C19H25N3O2.HI/c1-4-16(24-18-10-5-7-14(2)11-18)13-21-19(20)22-15-8-6-9-17(12-15)23-3;/h5-12,16H,4,13H2,1-3H3,(H3,20,21,22);1H
InChIKeyCEYHGWOBZRBPGG-UHFFFAOYSA-N
XLogP4.21
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.21
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

2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide
CID 111800265
2-[2-(3-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
CID 111465350
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031972
2-[2-(3-fluorophenoxy)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111820519
2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111026259
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111096298
ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111812442
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111800214
1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111085938
1-(3-methoxyphenyl)-2-[2-methyl-2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111101250
2-(3-hydroxy-2-phenylpropyl)-1-(3-methoxyphenyl)guanidine
CID 111800004

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide (CID 111800259) is 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide is CCC(C/N=C(\N)Nc1cccc(OC)c1)Oc1cccc(C)c1.I.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide?
The InChIKey is CEYHGWOBZRBPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.HI/c1-4-16(24-18-10-5-7-14(2)11-18)13-21-19(20)22-15-8-6-9-17(12-15)23-3;/h5-12,16H,4,13H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide?
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide has a molecular weight of 455.34 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111800259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).