1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide

C21H30IN3O2 — CID 111686723

IUPAC1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1COC)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C21H29N3O2.HI/c1-16-9-5-8-12-20(16)26-17(2)13-23-21(22-3)24-14-18-10-6-7-11-19(18)15-25-4;/h5-12,17H,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyMGPTUTYRZDISND-UHFFFAOYSA-N
MW483.39 g/mol
LogP3.89
Rot. Bonds8

About 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide

1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111686723) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111686723
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1COC)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C21H29N3O2.HI/c1-16-9-5-8-12-20(16)26-17(2)13-23-21(22-3)24-14-18-10-6-7-11-19(18)15-25-4;/h5-12,17H,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyMGPTUTYRZDISND-UHFFFAOYSA-N
XLogP3.89
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111503100
1-[2-(4-fluorophenoxy)propyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111678298
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111491769
1-[2-(3-fluorophenoxy)propyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111681525
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342922
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111686730
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686405
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686211
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686245
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxypropyl)guanidine
CID 111788165
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686415

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (CID 111686723) is 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1COC)NCC(C)Oc1ccccc1C.I.
What is the InChIKey of 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is MGPTUTYRZDISND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.HI/c1-16-9-5-8-12-20(16)26-17(2)13-23-21(22-3)24-14-18-10-6-7-11-19(18)15-25-4;/h5-12,17H,13-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111686723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).