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

C22H32IN3O2 — CID 111815517

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(C)(C)Cc2ccccc2)cc1OC.I
InChIInChI=1S/C22H31N3O2.HI/c1-22(2,15-18-8-6-5-7-9-18)16-25-21(23)24-13-12-17-10-11-19(26-3)20(14-17)27-4;/h5-11,14H,12-13,15-16H2,1-4H3,(H3,23,24,25);1H
InChIKeyJSAHCGRKAYHLGM-UHFFFAOYSA-N
MW497.42 g/mol
LogP4.04
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111815517) 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-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide
PubChem CID111815517
Molecular FormulaC22H32IN3O2
Molecular Weight497.42 g/mol
Exact Mass497.15
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(C)(C)Cc2ccccc2)cc1OC.I
InChIInChI=1S/C22H31N3O2.HI/c1-22(2,15-18-8-6-5-7-9-18)16-25-21(23)24-13-12-17-10-11-19(26-3)20(14-17)27-4;/h5-11,14H,12-13,15-16H2,1-4H3,(H3,23,24,25);1H
InChIKeyJSAHCGRKAYHLGM-UHFFFAOYSA-N
XLogP4.04
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 54.04
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-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
CID 111087975
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111099797
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111816345
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111096788
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028429
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053926
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3-fluorophenyl)propyl]guanidine;hydroiodide
CID 111807113
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029925
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide (CID 111815517) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CC(C)(C)Cc2ccccc2)cc1OC.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is JSAHCGRKAYHLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.HI/c1-22(2,15-18-8-6-5-7-9-18)16-25-21(23)24-13-12-17-10-11-19(26-3)20(14-17)27-4;/h5-11,14H,12-13,15-16H2,1-4H3,(H3,23,24,25);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 497.42 g/mol, XLogP of 4.04, 9 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-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111815517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).