1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C20H34IN3O3 — CID 111276558

IUPAC1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C20H33N3O3.HI/c1-3-21-20(22-11-5-13-24-16-19-6-4-14-25-19)23-12-15-26-18-9-7-17(2)8-10-18;/h7-10,19H,3-6,11-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyADODJAUOQAZACY-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.13
Rot. Bonds11

About 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111276558) has the molecular formula C20H34IN3O3 and a molecular weight of 491.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111276558
Molecular FormulaC20H34IN3O3
Molecular Weight491.41 g/mol
Exact Mass491.16
IUPAC Name1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C20H33N3O3.HI/c1-3-21-20(22-11-5-13-24-16-19-6-4-14-25-19)23-12-15-26-18-9-7-17(2)8-10-18;/h7-10,19H,3-6,11-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyADODJAUOQAZACY-UHFFFAOYSA-N
XLogP3.13
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.13
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-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136458
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(3-phenoxypropyl)guanidine
CID 111409407
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111136459
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276800
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111764850
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111768913
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111786839
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111604611
1-ethyl-3-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111161880
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647355

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111276558) is 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCCO1)NCCOc1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is ADODJAUOQAZACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3.HI/c1-3-21-20(22-11-5-13-24-16-19-6-4-14-25-19)23-12-15-26-18-9-7-17(2)8-10-18;/h7-10,19H,3-6,11-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 491.41 g/mol, XLogP of 3.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111276558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).