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

C20H28IN3O3 — CID 111099797

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(O)Cc2ccccc2)cc1OC.I
InChIInChI=1S/C20H27N3O3.HI/c1-25-18-9-8-16(13-19(18)26-2)10-11-22-20(21)23-14-17(24)12-15-6-4-3-5-7-15;/h3-9,13,17,24H,10-12,14H2,1-2H3,(H3,21,22,23);1H
InChIKeyZRFJYNQZKZMYSA-UHFFFAOYSA-N
MW485.37 g/mol
LogP2.37
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111099797) has the molecular formula C20H28IN3O3 and a molecular weight of 485.37 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
PubChem CID111099797
Molecular FormulaC20H28IN3O3
Molecular Weight485.37 g/mol
Exact Mass485.12
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(O)Cc2ccccc2)cc1OC.I
InChIInChI=1S/C20H27N3O3.HI/c1-25-18-9-8-16(13-19(18)26-2)10-11-22-20(21)23-14-17(24)12-15-6-4-3-5-7-15;/h3-9,13,17,24H,10-12,14H2,1-2H3,(H3,21,22,23);1H
InChIKeyZRFJYNQZKZMYSA-UHFFFAOYSA-N
XLogP2.37
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111096788
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine
CID 111056423
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029765
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide
CID 111815517
2-(2-hydroxy-3-phenylpropyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111099775
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111752735
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028429
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111815995
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053926
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide (CID 111099797) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CC(O)Cc2ccccc2)cc1OC.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is ZRFJYNQZKZMYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.HI/c1-25-18-9-8-16(13-19(18)26-2)10-11-22-20(21)23-14-17(24)12-15-6-4-3-5-7-15;/h3-9,13,17,24H,10-12,14H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 485.37 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111099797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).