1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C20H29IN4O4 — CID 111201211

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCc1cccnc1OCCOC.I
InChIInChI=1S/C20H28N4O4.HI/c1-21-20(23-13-15-7-8-17(26-3)18(12-15)27-4)24-14-16-6-5-9-22-19(16)28-11-10-25-2;/h5-9,12H,10-11,13-14H2,1-4H3,(H2,21,23,24);1H
InChIKeyJZJLGXQLAAJIBK-UHFFFAOYSA-N
MW516.38 g/mol
LogP2.61
Rot. Bonds10

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

1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111201211) has the molecular formula C20H29IN4O4 and a molecular weight of 516.38 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111201211
Molecular FormulaC20H29IN4O4
Molecular Weight516.38 g/mol
Exact Mass516.12
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCc1cccnc1OCCOC.I
InChIInChI=1S/C20H28N4O4.HI/c1-21-20(23-13-15-7-8-17(26-3)18(12-15)27-4)24-14-16-6-5-9-22-19(16)28-11-10-25-2;/h5-9,12H,10-11,13-14H2,1-4H3,(H2,21,23,24);1H
InChIKeyJZJLGXQLAAJIBK-UHFFFAOYSA-N
XLogP2.61
TPSA86.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376132
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111574530
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111245886
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682655
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180252
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974087
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682656
1-[(2-ethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111881791
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968504
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111215077
1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111957788
1-(3-ethoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111222878

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111201211) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(OC)c1)NCc1cccnc1OCCOC.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is JZJLGXQLAAJIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4.HI/c1-21-20(23-13-15-7-8-17(26-3)18(12-15)27-4)24-14-16-6-5-9-22-19(16)28-11-10-25-2;/h5-9,12H,10-11,13-14H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 516.38 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111201211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).