1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C21H30IN3O3 — CID 111792786

IUPAC1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOc1cccc(OC)c1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C21H29N3O3.HI/c1-22-21(24-14-12-17-8-10-18(25-2)11-9-17)23-13-5-15-27-20-7-4-6-19(16-20)26-3;/h4,6-11,16H,5,12-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyUVZRINMLTBFVJE-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.50
Rot. Bonds10

About 1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111792786) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111792786
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOc1cccc(OC)c1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C21H29N3O3.HI/c1-22-21(24-14-12-17-8-10-18(25-2)11-9-17)23-13-5-15-27-20-7-4-6-19(16-20)26-3;/h4,6-11,16H,5,12-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyUVZRINMLTBFVJE-UHFFFAOYSA-N
XLogP3.50
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.50
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-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005600
1-[2-(4-methoxyphenoxy)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111410613
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794062
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790762
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136425
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136419
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111797532
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790371
1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871588
1-butyl-3-[3-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150409
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111229007

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111792786) is 1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOc1cccc(OC)c1)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is UVZRINMLTBFVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-22-21(24-14-12-17-8-10-18(25-2)11-9-17)23-13-5-15-27-20-7-4-6-19(16-20)26-3;/h4,6-11,16H,5,12-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111792786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).