1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide

C20H28IN3O2 — CID 111418884

IUPAC1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOc1ccccc1)NCc1ccc(OC)c(C)c1.I
InChIInChI=1S/C20H27N3O2.HI/c1-16-14-17(10-11-19(16)24-3)15-23-20(21-2)22-12-7-13-25-18-8-5-4-6-9-18;/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H2,21,22,23);1H
InChIKeyAFOHXIQMBSSYLC-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.76
Rot. Bonds8

About 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide

1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111418884) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
PubChem CID111418884
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOc1ccccc1)NCc1ccc(OC)c(C)c1.I
InChIInChI=1S/C20H27N3O2.HI/c1-16-14-17(10-11-19(16)24-3)15-23-20(21-2)22-12-7-13-25-18-8-5-4-6-9-18;/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H2,21,22,23);1H
InChIKeyAFOHXIQMBSSYLC-UHFFFAOYSA-N
XLogP3.76
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.76
H-Bond Donors ≤ 52
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-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004640
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111200613
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779944
1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111945451
2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368337
1-[3-(cyclopropylmethoxy)propyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111393311
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111833055
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276756
1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417421
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903720
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343492

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide (CID 111418884) is 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide is C/N=C(\NCCCOc1ccccc1)NCc1ccc(OC)c(C)c1.I.
What is the InChIKey of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is AFOHXIQMBSSYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-16-14-17(10-11-19(16)24-3)15-23-20(21-2)22-12-7-13-25-18-8-5-4-6-9-18;/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111418884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).