1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C16H28IN3O4 — CID 111544660

IUPAC1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCCc1c(OC)cc(OC)cc1OC.I
InChIInChI=1S/C16H27N3O4.HI/c1-17-16(19-8-9-20-2)18-7-6-13-14(22-4)10-12(21-3)11-15(13)23-5;/h10-11H,6-9H2,1-5H3,(H2,17,18,19);1H
InChIKeyXCYJKSGWAQFLLW-UHFFFAOYSA-N
MW453.32 g/mol
LogP1.68
Rot. Bonds9

About 1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide

1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111544660) has the molecular formula C16H28IN3O4 and a molecular weight of 453.32 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111544660
Molecular FormulaC16H28IN3O4
Molecular Weight453.32 g/mol
Exact Mass453.11
IUPAC Name1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCCc1c(OC)cc(OC)cc1OC.I
InChIInChI=1S/C16H27N3O4.HI/c1-17-16(19-8-9-20-2)18-7-6-13-14(22-4)10-12(21-3)11-15(13)23-5;/h10-11H,6-9H2,1-5H3,(H2,17,18,19);1H
InChIKeyXCYJKSGWAQFLLW-UHFFFAOYSA-N
XLogP1.68
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-(2-methylpropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 111835555
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111836520
1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 110940023
N-tert-butyl-2-[[N'-methyl-N-[2-(2,4,6-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111839503
2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111545776
2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111837366
1-(2-methoxyethyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 110941548
2,4,6-trimethoxy-N-(2-methoxyethyl)benzamide
CID 110764617
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111934439
1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111388811
2-methyl-1-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110982768
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111544660) is 1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCOC)NCCc1c(OC)cc(OC)cc1OC.I.
What is the InChIKey of 1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is XCYJKSGWAQFLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4.HI/c1-17-16(19-8-9-20-2)18-7-6-13-14(22-4)10-12(21-3)11-15(13)23-5;/h10-11H,6-9H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 453.32 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111544660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).