1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide

C18H24IN3O — CID 110954917

IUPAC1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccccc1C)NCc1ccccc1.I
InChIInChI=1S/C18H23N3O.HI/c1-15-8-6-7-11-17(15)22-13-12-20-18(19-2)21-14-16-9-4-3-5-10-16;/h3-11H,12-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyANQNJLALHJAAIN-UHFFFAOYSA-N
MW425.31 g/mol
LogP3.36
Rot. Bonds6

About 1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide

1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 110954917) has the molecular formula C18H24IN3O and a molecular weight of 425.31 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID110954917
Molecular FormulaC18H24IN3O
Molecular Weight425.31 g/mol
Exact Mass425.10
IUPAC Name1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccccc1C)NCc1ccccc1.I
InChIInChI=1S/C18H23N3O.HI/c1-15-8-6-7-11-17(15)22-13-12-20-18(19-2)21-14-16-9-4-3-5-10-16;/h3-11H,12-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyANQNJLALHJAAIN-UHFFFAOYSA-N
XLogP3.36
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-methylphenoxy)ethyl]-3-propylguanidine;hydroiodide
CID 111226233
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111265180
1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111782631
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004640
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951618
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111002879
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111605309
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613160
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374097
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192140
1-benzyl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110952649
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415217

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide (CID 110954917) is 1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide is C/N=C(/NCCOc1ccccc1C)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is ANQNJLALHJAAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.HI/c1-15-8-6-7-11-17(15)22-13-12-20-18(19-2)21-14-16-9-4-3-5-10-16;/h3-11H,12-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide?
1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 425.31 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110954917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).