1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide

C18H24IN3O2 — CID 111077752

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2cccc(C)c2)cc1OC.I
InChIInChI=1S/C18H23N3O2.HI/c1-13-5-4-6-14(11-13)9-10-20-18(19)21-15-7-8-16(22-2)17(12-15)23-3;/h4-8,11-12H,9-10H2,1-3H3,(H3,19,20,21);1H
InChIKeyKXPUCRYIIWUTIY-UHFFFAOYSA-N
MW441.31 g/mol
LogP3.60
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111077752) has the molecular formula C18H24IN3O2 and a molecular weight of 441.31 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111077752
Molecular FormulaC18H24IN3O2
Molecular Weight441.31 g/mol
Exact Mass441.09
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2cccc(C)c2)cc1OC.I
InChIInChI=1S/C18H23N3O2.HI/c1-13-5-4-6-14(11-13)9-10-20-18(19)21-15-7-8-16(22-2)17(12-15)23-3;/h4-8,11-12H,9-10H2,1-3H3,(H3,19,20,21);1H
InChIKeyKXPUCRYIIWUTIY-UHFFFAOYSA-N
XLogP3.60
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 53.60
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-(3,4-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046945
1-(2-methoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077718
1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
CID 111096254
3-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817596
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine
CID 111096255
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802498
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (CID 111077752) is 1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCc2cccc(C)c2)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is KXPUCRYIIWUTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.HI/c1-13-5-4-6-14(11-13)9-10-20-18(19)21-15-7-8-16(22-2)17(12-15)23-3;/h4-8,11-12H,9-10H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 441.31 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111077752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).