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

C21H36IN3O2 — CID 111659147

IUPAC1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NCCCOCC1CCCO1.I
InChIInChI=1S/C21H35N3O2.HI/c1-4-22-21(23-11-7-12-25-16-20-10-6-13-26-20)24-15-18(3)19-9-5-8-17(2)14-19;/h5,8-9,14,18,20H,4,6-7,10-13,15-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyWKWSLYCZHGFGFM-UHFFFAOYSA-N
MW489.44 g/mol
LogP3.86
Rot. Bonds10

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

1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111659147) has the molecular formula C21H36IN3O2 and a molecular weight of 489.44 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111659147
Molecular FormulaC21H36IN3O2
Molecular Weight489.44 g/mol
Exact Mass489.19
IUPAC Name1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NCCCOCC1CCCO1.I
InChIInChI=1S/C21H35N3O2.HI/c1-4-22-21(23-11-7-12-25-16-20-10-6-13-26-20)24-15-18(3)19-9-5-8-17(2)14-19;/h5,8-9,14,18,20H,4,6-7,10-13,15-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyWKWSLYCZHGFGFM-UHFFFAOYSA-N
XLogP3.86
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409104
1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659815
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409344
1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407716
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407768
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408053
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409455
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408721
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409631
1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111840232
1-ethyl-3-(4-methylpentyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408774
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276558

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111659147) is 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)c1cccc(C)c1)NCCCOCC1CCCO1.I.
What is the InChIKey of 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is WKWSLYCZHGFGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2.HI/c1-4-22-21(23-11-7-12-25-16-20-10-6-13-26-20)24-15-18(3)19-9-5-8-17(2)14-19;/h5,8-9,14,18,20H,4,6-7,10-13,15-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 489.44 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111659147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).