1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide

C16H26IN3O2 — CID 109460611

IUPAC1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
SMILESC=CC/N=C(\NCC)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C16H25N3O2.HI/c1-4-10-18-16(17-5-2)19-14-8-6-9-15(13-14)21-12-7-11-20-3;/h4,6,8-9,13H,1,5,7,10-12H2,2-3H3,(H2,17,18,19);1H
InChIKeyZSQHWHAPUIVSOD-UHFFFAOYSA-N
MW419.31 g/mol
LogP3.28
Rot. Bonds9

About 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide (PubChem CID 109460611) has the molecular formula C16H26IN3O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
PubChem CID109460611
Molecular FormulaC16H26IN3O2
Molecular Weight419.31 g/mol
Exact Mass419.11
IUPAC Name1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
SMILESC=CC/N=C(\NCC)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C16H25N3O2.HI/c1-4-10-18-16(17-5-2)19-14-8-6-9-15(13-14)21-12-7-11-20-3;/h4,6,8-9,13H,1,5,7,10-12H2,2-3H3,(H2,17,18,19);1H
InChIKeyZSQHWHAPUIVSOD-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
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

1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109460219
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109461339
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109462186
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462209
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460131
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462193
1-ethyl-2-(2-hydroxy-2-pyridin-4-ylethyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462177
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 109460937
N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
CID 109461985
methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate
CID 109460186

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide (CID 109460611) is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide is C=CC/N=C(\NCC)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide?
The InChIKey is ZSQHWHAPUIVSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.HI/c1-4-10-18-16(17-5-2)19-14-8-6-9-15(13-14)21-12-7-11-20-3;/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-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide?
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 109460611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).