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

C22H32IN3O2 — CID 111087975

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(C)(C)c2ccccc2C)cc1OC.I
InChIInChI=1S/C22H31N3O2.HI/c1-16-8-6-7-9-18(16)22(2,3)15-25-21(23)24-13-12-17-10-11-19(26-4)20(14-17)27-5;/h6-11,14H,12-13,15H2,1-5H3,(H3,23,24,25);1H
InChIKeyVFHLEKJJIBDMBS-UHFFFAOYSA-N
MW497.42 g/mol
LogP4.05
Rot. Bonds8

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111087975) has the molecular formula C22H32IN3O2 and a molecular weight of 497.42 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
PubChem CID111087975
Molecular FormulaC22H32IN3O2
Molecular Weight497.42 g/mol
Exact Mass497.15
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(C)(C)c2ccccc2C)cc1OC.I
InChIInChI=1S/C22H31N3O2.HI/c1-16-8-6-7-9-18(16)22(2,3)15-25-21(23)24-13-12-17-10-11-19(26-4)20(14-17)27-5;/h6-11,14H,12-13,15H2,1-5H3,(H3,23,24,25);1H
InChIKeyVFHLEKJJIBDMBS-UHFFFAOYSA-N
XLogP4.05
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 54.05
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-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide
CID 111815517
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111816345
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111459315
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine
CID 111067916
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053926
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111099797
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044283

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide (CID 111087975) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CC(C)(C)c2ccccc2C)cc1OC.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is VFHLEKJJIBDMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.HI/c1-16-8-6-7-9-18(16)22(2,3)15-25-21(23)24-13-12-17-10-11-19(26-4)20(14-17)27-5;/h6-11,14H,12-13,15H2,1-5H3,(H3,23,24,25);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 497.42 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111087975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).