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

C24H28IN3O3 — CID 111084988

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCOc2ccccc2-c2ccccc2)cc1OC.I
InChIInChI=1S/C24H27N3O3.HI/c1-28-22-13-12-18(16-23(22)29-2)17-27-24(25)26-14-15-30-21-11-7-6-10-20(21)19-8-4-3-5-9-19;/h3-13,16H,14-15,17H2,1-2H3,(H3,25,26,27);1H
InChIKeyAOUFIHHQIIHWRW-UHFFFAOYSA-N
MW533.41 g/mol
LogP4.47
Rot. Bonds9

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111084988) has the molecular formula C24H28IN3O3 and a molecular weight of 533.41 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111084988
Molecular FormulaC24H28IN3O3
Molecular Weight533.41 g/mol
Exact Mass533.12
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCOc2ccccc2-c2ccccc2)cc1OC.I
InChIInChI=1S/C24H27N3O3.HI/c1-28-22-13-12-18(16-23(22)29-2)17-27-24(25)26-14-15-30-21-11-7-6-10-20(21)19-8-4-3-5-9-19;/h3-13,16H,14-15,17H2,1-2H3,(H3,25,26,27);1H
InChIKeyAOUFIHHQIIHWRW-UHFFFAOYSA-N
XLogP4.47
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.41
LogP ≤ 54.47
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

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine
CID 111084989
2-methyl-1-[2-(2-phenylphenoxy)ethyl]guanidine
CID 110917179
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111088266
1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111078185
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111032693
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005626
2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111066682
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111053130
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028429
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111088338
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111042731

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide (CID 111084988) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCCOc2ccccc2-c2ccccc2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is AOUFIHHQIIHWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3.HI/c1-28-22-13-12-18(16-23(22)29-2)17-27-24(25)26-14-15-30-21-11-7-6-10-20(21)19-8-4-3-5-9-19;/h3-13,16H,14-15,17H2,1-2H3,(H3,25,26,27);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 533.41 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111084988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).