1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide

C19H26IN3O2 — CID 111061374

IUPAC1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCOCCOc1cccc(C/N=C(\N)Nc2cc(C)cc(C)c2)c1.I
InChIInChI=1S/C19H25N3O2.HI/c1-14-9-15(2)11-17(10-14)22-19(20)21-13-16-5-4-6-18(12-16)24-8-7-23-3;/h4-6,9-12H,7-8,13H2,1-3H3,(H3,20,21,22);1H
InChIKeyCLYNJUJCAKKFCZ-UHFFFAOYSA-N
MW455.34 g/mol
LogP3.87
Rot. Bonds7

About 1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111061374) has the molecular formula C19H26IN3O2 and a molecular weight of 455.34 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111061374
Molecular FormulaC19H26IN3O2
Molecular Weight455.34 g/mol
Exact Mass455.11
IUPAC Name1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCOCCOc1cccc(C/N=C(\N)Nc2cc(C)cc(C)c2)c1.I
InChIInChI=1S/C19H25N3O2.HI/c1-14-9-15(2)11-17(10-14)22-19(20)21-13-16-5-4-6-18(12-16)24-8-7-23-3;/h4-6,9-12H,7-8,13H2,1-3H3,(H3,20,21,22);1H
InChIKeyCLYNJUJCAKKFCZ-UHFFFAOYSA-N
XLogP3.87
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801800
2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111061365
1-(3-methylphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072818
1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061404
2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110935270
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061368
2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721156
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111061369
1-hexyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061382
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111093267
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111097943
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111061374) is 1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide is COCCOc1cccc(C/N=C(\N)Nc2cc(C)cc(C)c2)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CLYNJUJCAKKFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.HI/c1-14-9-15(2)11-17(10-14)22-19(20)21-13-16-5-4-6-18(12-16)24-8-7-23-3;/h4-6,9-12H,7-8,13H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 455.34 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111061374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).