1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C26H32IN3O3 — CID 111878822

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(COCc2ccccc2)c1)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C26H31N3O3.HI/c1-27-26(29-17-23-12-13-24(30-2)15-25(23)31-3)28-16-21-10-7-11-22(14-21)19-32-18-20-8-5-4-6-9-20;/h4-15H,16-19H2,1-3H3,(H2,27,28,29);1H
InChIKeyYVTAJUICJVPTNI-UHFFFAOYSA-N
MW561.46 g/mol
LogP4.90
Rot. Bonds10

About 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111878822) has the molecular formula C26H32IN3O3 and a molecular weight of 561.46 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111878822
Molecular FormulaC26H32IN3O3
Molecular Weight561.46 g/mol
Exact Mass561.15
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(COCc2ccccc2)c1)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C26H31N3O3.HI/c1-27-26(29-17-23-12-13-24(30-2)15-25(23)31-3)28-16-21-10-7-11-22(14-21)19-32-18-20-8-5-4-6-9-20;/h4-15H,16-19H2,1-3H3,(H2,27,28,29);1H
InChIKeyYVTAJUICJVPTNI-UHFFFAOYSA-N
XLogP4.90
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.46
LogP ≤ 54.90
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-[(4-methoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111181806
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111249404
1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952393
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111878569
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111878568
1-[(2-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216424
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857864
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111249198
1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111492861
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111878181
1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111131879
1-[(4-bromophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875730

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111878822) is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(COCc2ccccc2)c1)NCc1ccc(OC)cc1OC.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YVTAJUICJVPTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3.HI/c1-27-26(29-17-23-12-13-24(30-2)15-25(23)31-3)28-16-21-10-7-11-22(14-21)19-32-18-20-8-5-4-6-9-20;/h4-15H,16-19H2,1-3H3,(H2,27,28,29);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 561.46 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111878822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).