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

C19H26IN3O3 — CID 111028429

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCOc1ccc(CC/N=C(\N)NCCOc2ccccc2)cc1OC.I
InChIInChI=1S/C19H25N3O3.HI/c1-23-17-9-8-15(14-18(17)24-2)10-11-21-19(20)22-12-13-25-16-6-4-3-5-7-16;/h3-9,14H,10-13H2,1-2H3,(H3,20,21,22);1H
InChIKeyRBZSHMNQZJRFRF-UHFFFAOYSA-N
MW471.34 g/mol
LogP2.85
Rot. Bonds9

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

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111028429) has the molecular formula C19H26IN3O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111028429
Molecular FormulaC19H26IN3O3
Molecular Weight471.34 g/mol
Exact Mass471.10
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCOc1ccc(CC/N=C(\N)NCCOc2ccccc2)cc1OC.I
InChIInChI=1S/C19H25N3O3.HI/c1-23-17-9-8-15(14-18(17)24-2)10-11-21-19(20)22-12-13-25-16-6-4-3-5-7-16;/h3-9,14H,10-13H2,1-2H3,(H3,20,21,22);1H
InChIKeyRBZSHMNQZJRFRF-UHFFFAOYSA-N
XLogP2.85
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005630
1-(2-phenoxyethyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111028419
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111096788
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005626
1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111032317
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111836192
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111099797
1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111078185
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenoxyethyl)urea
CID 38223348
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111028429) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide is COc1ccc(CC/N=C(\N)NCCOc2ccccc2)cc1OC.I.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is RBZSHMNQZJRFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.HI/c1-23-17-9-8-15(14-18(17)24-2)10-11-21-19(20)22-12-13-25-16-6-4-3-5-7-16;/h3-9,14H,10-13H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide?
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 471.34 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111028429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).