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

C19H26IN3O2 — CID 111004640

IUPAC1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C19H25N3O2.HI/c1-15-9-10-16(13-18(15)23-3)14-22-19(20-2)21-11-12-24-17-7-5-4-6-8-17;/h4-10,13H,11-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyHFDXGTVOXATZPZ-UHFFFAOYSA-N
MW455.34 g/mol
LogP3.37
Rot. Bonds7

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

1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111004640) has the molecular formula C19H26IN3O2 and a molecular weight of 455.34 g/mol. Its IUPAC name is 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111004640
Molecular FormulaC19H26IN3O2
Molecular Weight455.34 g/mol
Exact Mass455.11
IUPAC Name1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C19H25N3O2.HI/c1-15-9-10-16(13-18(15)23-3)14-22-19(20-2)21-11-12-24-17-7-5-4-6-8-17;/h4-10,13H,11-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyHFDXGTVOXATZPZ-UHFFFAOYSA-N
XLogP3.37
TPSA54.88 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 ≤ 53.37
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-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418884
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779944
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111200613
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588468
1-[(3-methoxy-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215830
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276756
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111833055
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111854142
1-[(3-methoxy-4-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338937
1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110954917
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006358
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111201841

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111004640) is 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(\NCCOc1ccccc1)NCc1ccc(C)c(OC)c1.I.
What is the InChIKey of 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is HFDXGTVOXATZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.HI/c1-15-9-10-16(13-18(15)23-3)14-22-19(20-2)21-11-12-24-17-7-5-4-6-8-17;/h4-10,13H,11-12,14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 455.34 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111004640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).