2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide

C17H23IN4O — CID 111088121

IUPAC2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCNc2ccccc2)cc1.I
InChIInChI=1S/C17H22N4O.HI/c1-22-16-10-8-15(9-11-16)21-17(18)20-13-5-12-19-14-6-3-2-4-7-14;/h2-4,6-11,19H,5,12-13H2,1H3,(H3,18,20,21);1H
InChIKeyQDURMKKRRGOHBW-UHFFFAOYSA-N
MW426.30 g/mol
LogP3.54
Rot. Bonds7

About 2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide

2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111088121) has the molecular formula C17H23IN4O and a molecular weight of 426.30 g/mol. Its IUPAC name is 2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111088121
Molecular FormulaC17H23IN4O
Molecular Weight426.30 g/mol
Exact Mass426.09
IUPAC Name2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCNc2ccccc2)cc1.I
InChIInChI=1S/C17H22N4O.HI/c1-22-16-10-8-15(9-11-16)21-17(18)20-13-5-12-19-14-6-3-2-4-7-14;/h2-4,6-11,19H,5,12-13H2,1H3,(H3,18,20,21);1H
InChIKeyQDURMKKRRGOHBW-UHFFFAOYSA-N
XLogP3.54
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 53.54
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

2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111093452
2-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111031471
2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine
CID 111034997
2-[3-(diethylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111025337
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide
CID 111088147
1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
CID 111033955
2-[2-[benzyl(methyl)amino]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111078698
N-[3-[[amino-(4-methoxyanilino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752383
1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine
CID 111030340
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-phenylguanidine
CID 110917300
2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111807843

Frequently Asked Questions

What is the IUPAC name of 2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111088121) is 2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCNc2ccccc2)cc1.I.
What is the InChIKey of 2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is QDURMKKRRGOHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.HI/c1-22-16-10-8-15(9-11-16)21-17(18)20-13-5-12-19-14-6-3-2-4-7-14;/h2-4,6-11,19H,5,12-13H2,1H3,(H3,18,20,21);1H.
What are the key properties of 2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 426.30 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111088121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).