1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide

C16H26IN3O2 — CID 136922401

IUPAC1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCCOc1cccc(OC)c1)NCC.I
InChIInChI=1S/C16H25N3O2.HI/c1-4-10-18-16(17-5-2)19-11-7-12-21-15-9-6-8-14(13-15)20-3;/h4,6,8-9,13H,1,5,7,10-12H2,2-3H3,(H2,17,18,19);1H
InChIKeyGWMFYRBLIDQAQZ-UHFFFAOYSA-N
MW419.31 g/mol
LogP2.82
Rot. Bonds9

About 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136922401) has the molecular formula C16H26IN3O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID136922401
Molecular FormulaC16H26IN3O2
Molecular Weight419.31 g/mol
Exact Mass419.11
IUPAC Name1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCCOc1cccc(OC)c1)NCC.I
InChIInChI=1S/C16H25N3O2.HI/c1-4-10-18-16(17-5-2)19-11-7-12-21-15-9-6-8-14(13-15)20-3;/h4,6,8-9,13H,1,5,7,10-12H2,2-3H3,(H2,17,18,19);1H
InChIKeyGWMFYRBLIDQAQZ-UHFFFAOYSA-N
XLogP2.82
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.82
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925495
1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925801
1-ethyl-3-(2-methoxyethyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111790089
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111791996
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-propan-2-ylguanidine
CID 111791997
1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111790858
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790762
2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925431
1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine
CID 110943608
1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 110926794
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791654
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110975280

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide (CID 136922401) is 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CCCOc1cccc(OC)c1)NCC.I.
What is the InChIKey of 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is GWMFYRBLIDQAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.HI/c1-4-10-18-16(17-5-2)19-11-7-12-21-15-9-6-8-14(13-15)20-3;/h4,6,8-9,13H,1,5,7,10-12H2,2-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136922401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).