2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide

C17H22IN3O2 — CID 111816087

IUPAC2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCCc1ccc(O)cc1.I
InChIInChI=1S/C17H21N3O2.HI/c1-22-16-7-3-2-6-15(16)20-17(18)19-12-4-5-13-8-10-14(21)11-9-13;/h2-3,6-11,21H,4-5,12H2,1H3,(H3,18,19,20);1H
InChIKeyPTGRXLGBMWFPDW-UHFFFAOYSA-N
MW427.29 g/mol
LogP3.38
Rot. Bonds6

About 2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide

2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111816087) has the molecular formula C17H22IN3O2 and a molecular weight of 427.29 g/mol. Its IUPAC name is 2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
PubChem CID111816087
Molecular FormulaC17H22IN3O2
Molecular Weight427.29 g/mol
Exact Mass427.08
IUPAC Name2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCCc1ccc(O)cc1.I
InChIInChI=1S/C17H21N3O2.HI/c1-22-16-7-3-2-6-15(16)20-17(18)19-12-4-5-13-8-10-14(21)11-9-13;/h2-3,6-11,21H,4-5,12H2,1H3,(H3,18,19,20);1H
InChIKeyPTGRXLGBMWFPDW-UHFFFAOYSA-N
XLogP3.38
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111024071
1-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111806009
2-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111023855
1-(2-methoxyphenyl)-2-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111072146
2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111821758
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111100183
2-[3-[benzyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111034994
2-[2-(3,5-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111090275
1-(2-methoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077718
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066538
1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033043

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (CID 111816087) is 2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is COc1ccccc1N/C(N)=N/CCCc1ccc(O)cc1.I.
What is the InChIKey of 2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is PTGRXLGBMWFPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.HI/c1-22-16-7-3-2-6-15(16)20-17(18)19-12-4-5-13-8-10-14(21)11-9-13;/h2-3,6-11,21H,4-5,12H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 427.29 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111816087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).