1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C17H22IN3O — CID 111024356

IUPAC1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)Nc2ccc(C)c(C)c2)cc1.I
InChIInChI=1S/C17H21N3O.HI/c1-12-4-7-15(10-13(12)2)20-17(18)19-11-14-5-8-16(21-3)9-6-14;/h4-10H,11H2,1-3H3,(H3,18,19,20);1H
InChIKeyWQBYIBVVIDDBOV-UHFFFAOYSA-N
MW411.29 g/mol
LogP3.86
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111024356) has the molecular formula C17H22IN3O and a molecular weight of 411.29 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111024356
Molecular FormulaC17H22IN3O
Molecular Weight411.29 g/mol
Exact Mass411.08
IUPAC Name1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)Nc2ccc(C)c(C)c2)cc1.I
InChIInChI=1S/C17H21N3O.HI/c1-12-4-7-15(10-13(12)2)20-17(18)19-11-14-5-8-16(21-3)9-6-14;/h4-10H,11H2,1-3H3,(H3,18,19,20);1H
InChIKeyWQBYIBVVIDDBOV-UHFFFAOYSA-N
XLogP3.86
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
2-[(4-methoxy-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111095695
1-(3,4-dimethylphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111809081
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111753557
1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111089684
2-[(4-chloro-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 110032873
1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045047
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038988
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
1-(3,4-dimethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037871

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111024356) is 1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)Nc2ccc(C)c(C)c2)cc1.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is WQBYIBVVIDDBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O.HI/c1-12-4-7-15(10-13(12)2)20-17(18)19-11-14-5-8-16(21-3)9-6-14;/h4-10H,11H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 411.29 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111024356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).