3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C20H34IN3O3 — CID 109386840

IUPAC3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCc1ccc(OC)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C20H33N3O3.HI/c1-4-21-20(23(2)14-18-10-13-26-16-18)22-11-5-12-25-15-17-6-8-19(24-3)9-7-17;/h6-9,18H,4-5,10-16H2,1-3H3,(H,21,22);1H
InChIKeyUIXCFLGYDIQOLI-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.15
Rot. Bonds10

About 3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109386840) has the molecular formula C20H34IN3O3 and a molecular weight of 491.41 g/mol. Its IUPAC name is 3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109386840
Molecular FormulaC20H34IN3O3
Molecular Weight491.41 g/mol
Exact Mass491.16
IUPAC Name3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCc1ccc(OC)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C20H33N3O3.HI/c1-4-21-20(23(2)14-18-10-13-26-16-18)22-11-5-12-25-15-17-6-8-19(24-3)9-7-17;/h6-9,18H,4-5,10-16H2,1-3H3,(H,21,22);1H
InChIKeyUIXCFLGYDIQOLI-UHFFFAOYSA-N
XLogP3.15
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
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

3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382158
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993
2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386388
3-ethyl-2-[2-(4-methoxyphenoxy)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381772
3-ethyl-2-[3-(3-methoxyphenyl)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386843
3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386370
3-ethyl-2-[4-(2-methoxyethoxy)butyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386877
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109386106
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384380
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109383449

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109386840) is 3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CCCOCc1ccc(OC)cc1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is UIXCFLGYDIQOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3.HI/c1-4-21-20(23(2)14-18-10-13-26-16-18)22-11-5-12-25-15-17-6-8-19(24-3)9-7-17;/h6-9,18H,4-5,10-16H2,1-3H3,(H,21,22);1H.
What are the key properties of 3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 491.41 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109386840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).