1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

C21H30IN3O3 — CID 111410362

IUPAC1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOCc1ccccc1CN/C(=N/C)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C21H29N3O3.HI/c1-4-26-16-18-8-6-5-7-17(18)15-24-21(22-2)23-13-14-27-20-11-9-19(25-3)10-12-20;/h5-12H,4,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyZQBUSJHOQZKOQV-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.59
Rot. Bonds10

About 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111410362) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111410362
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOCc1ccccc1CN/C(=N/C)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C21H29N3O3.HI/c1-4-26-16-18-8-6-5-7-17(18)15-24-21(22-2)23-13-14-27-20-11-9-19(25-3)10-12-20;/h5-12H,4,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyZQBUSJHOQZKOQV-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
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-ethoxyethyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410220
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111222989
1-[3-(4-methoxyphenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217667
1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111152177
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111410536
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109401434
1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111222302
1-[(2-chlorophenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111175620
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111240376
1-(4-ethoxybutyl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111944645
1-butyl-3-[3-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150409

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111410362) is 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is CCOCc1ccccc1CN/C(=N/C)NCCOc1ccc(OC)cc1.I.
What is the InChIKey of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZQBUSJHOQZKOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-4-26-16-18-8-6-5-7-17(18)15-24-21(22-2)23-13-14-27-20-11-9-19(25-3)10-12-20;/h5-12H,4,13-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111410362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).