1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide

C13H22IN3O — CID 111022589

IUPAC1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
SMILESCCCCC/N=C(\N)Nc1cccc(OC)c1.I
InChIInChI=1S/C13H21N3O.HI/c1-3-4-5-9-15-13(14)16-11-7-6-8-12(10-11)17-2;/h6-8,10H,3-5,9H2,1-2H3,(H3,14,15,16);1H
InChIKeyWIUBHWPEPKQIPX-UHFFFAOYSA-N
MW363.24 g/mol
LogP3.23
Rot. Bonds6

About 1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide

1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide (PubChem CID 111022589) has the molecular formula C13H22IN3O and a molecular weight of 363.24 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
PubChem CID111022589
Molecular FormulaC13H22IN3O
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Name1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
SMILESCCCCC/N=C(\N)Nc1cccc(OC)c1.I
InChIInChI=1S/C13H21N3O.HI/c1-3-4-5-9-15-13(14)16-11-7-6-8-12(10-11)17-2;/h6-8,10H,3-5,9H2,1-2H3,(H3,14,15,16);1H
InChIKeyWIUBHWPEPKQIPX-UHFFFAOYSA-N
XLogP3.23
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.23
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-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111821840
1-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)butyl]guanidine
CID 111975479
2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine
CID 111818232
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034741
1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816945
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
2-[3-(N-ethylanilino)propyl]-1-(3-methoxyphenyl)guanidine
CID 111035137
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
2-(5-cyclohexyloxypentyl)-1-(3-methoxyphenyl)guanidine
CID 111808524
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-[2-(3-chlorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111031316

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide?
The IUPAC name of 1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide (CID 111022589) is 1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide is CCCCC/N=C(\N)Nc1cccc(OC)c1.I.
What is the InChIKey of 1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide?
The InChIKey is WIUBHWPEPKQIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.HI/c1-3-4-5-9-15-13(14)16-11-7-6-8-12(10-11)17-2;/h6-8,10H,3-5,9H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide?
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide has a molecular weight of 363.24 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide is sourced from PubChem (CID 111022589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).