2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide

C17H23IN4O2 — CID 111062702

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2cccc(C)n2)cc1OC.I
InChIInChI=1S/C17H22N4O2.HI/c1-12-5-4-6-14(21-12)11-20-17(18)19-10-13-7-8-15(22-2)16(9-13)23-3;/h4-9H,10-11H2,1-3H3,(H3,18,19,20);1H
InChIKeyNCOODBGEKHZEEO-UHFFFAOYSA-N
MW442.30 g/mol
LogP2.63
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111062702) has the molecular formula C17H23IN4O2 and a molecular weight of 442.30 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111062702
Molecular FormulaC17H23IN4O2
Molecular Weight442.30 g/mol
Exact Mass442.09
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2cccc(C)n2)cc1OC.I
InChIInChI=1S/C17H22N4O2.HI/c1-12-5-4-6-14(21-12)11-20-17(18)19-10-13-7-8-15(22-2)16(9-13)23-3;/h4-9H,10-11H2,1-3H3,(H3,18,19,20);1H
InChIKeyNCOODBGEKHZEEO-UHFFFAOYSA-N
XLogP2.63
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 52.63
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

2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
CID 111911707
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
CID 111600738
2-[(3,4-dimethoxyphenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111046046
1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 111039094
2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110026821
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111030379
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064484
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111241831
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 111073871
1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine
CID 111023378
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045383

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (CID 111062702) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCc2cccc(C)n2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is NCOODBGEKHZEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.HI/c1-12-5-4-6-14(21-12)11-20-17(18)19-10-13-7-8-15(22-2)16(9-13)23-3;/h4-9H,10-11H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 442.30 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111062702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).