1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

C18H24IN3O3 — CID 111053856

IUPAC1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOCc1ccc(C/N=C(\N)Nc2cc(OC)ccc2OC)cc1.I
InChIInChI=1S/C18H23N3O3.HI/c1-22-12-14-6-4-13(5-7-14)11-20-18(19)21-16-10-15(23-2)8-9-17(16)24-3;/h4-10H,11-12H2,1-3H3,(H3,19,20,21);1H
InChIKeyRUSVCFJWDCUBDA-UHFFFAOYSA-N
MW457.31 g/mol
LogP3.39
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111053856) has the molecular formula C18H24IN3O3 and a molecular weight of 457.31 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111053856
Molecular FormulaC18H24IN3O3
Molecular Weight457.31 g/mol
Exact Mass457.09
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOCc1ccc(C/N=C(\N)Nc2cc(OC)ccc2OC)cc1.I
InChIInChI=1S/C18H23N3O3.HI/c1-22-12-14-6-4-13(5-7-14)11-20-18(19)21-16-10-15(23-2)8-9-17(16)24-3;/h4-10H,11-12H2,1-3H3,(H3,19,20,21);1H
InChIKeyRUSVCFJWDCUBDA-UHFFFAOYSA-N
XLogP3.39
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,5-dimethoxyphenyl)-2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047353
1-(2,5-dimethoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119120385
N-[5-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]-2-pyridinyl]acetamide
CID 166229134
1-(2,5-dimethoxyphenyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111036766
N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111044906
1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
CID 111069416
1-(2,5-dimethoxyphenyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047419
2-(cyclohexen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine
CID 122096895
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111097988
2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111801010
1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine
CID 111023982
1-(2,5-dimethoxyphenyl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806315

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111053856) is 1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is COCc1ccc(C/N=C(\N)Nc2cc(OC)ccc2OC)cc1.I.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RUSVCFJWDCUBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.HI/c1-22-12-14-6-4-13(5-7-14)11-20-18(19)21-16-10-15(23-2)8-9-17(16)24-3;/h4-10H,11-12H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 457.31 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111053856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).