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

C25H31IN4O3 — CID 111297182

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OCc2ccccn2)cc1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C25H30N4O3.HI/c1-26-25(29(2)17-20-10-13-23(30-3)15-24(20)31-4)28-16-19-8-11-22(12-9-19)32-18-21-7-5-6-14-27-21;/h5-15H,16-18H2,1-4H3,(H,26,28);1H
InChIKeyDECSMUMZEKZLRY-UHFFFAOYSA-N
MW562.45 g/mol
LogP4.50
Rot. Bonds9

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

1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111297182) has the molecular formula C25H31IN4O3 and a molecular weight of 562.45 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111297182
Molecular FormulaC25H31IN4O3
Molecular Weight562.45 g/mol
Exact Mass562.14
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OCc2ccccn2)cc1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C25H30N4O3.HI/c1-26-25(29(2)17-20-10-13-23(30-3)15-24(20)31-4)28-16-19-8-11-22(12-9-19)32-18-21-7-5-6-14-27-21;/h5-15H,16-18H2,1-4H3,(H,26,28);1H
InChIKeyDECSMUMZEKZLRY-UHFFFAOYSA-N
XLogP4.50
TPSA68.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2,4-dimethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111296037
1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111296056
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111296258
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297032
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111296736
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111251174
1-[(2,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111296873
2-[3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984246
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111297072
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297320
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-dimethylguanidine
CID 111297321

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111297182) is 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(OCc2ccccn2)cc1)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DECSMUMZEKZLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3.HI/c1-26-25(29(2)17-20-10-13-23(30-3)15-24(20)31-4)28-16-19-8-11-22(12-9-19)32-18-21-7-5-6-14-27-21;/h5-15H,16-18H2,1-4H3,(H,26,28);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 562.45 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111297182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).