1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

C18H26IN3O3 — CID 111277410

IUPAC1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccco1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C18H25N3O3.HI/c1-3-19-18(21-13-16(22)17-5-4-11-24-17)20-10-12-23-15-8-6-14(2)7-9-15;/h4-9,11,16,22H,3,10,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyWMJJRBJPWIZZAM-UHFFFAOYSA-N
MW459.33 g/mol
LogP2.87
Rot. Bonds8

About 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111277410) has the molecular formula C18H26IN3O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111277410
Molecular FormulaC18H26IN3O3
Molecular Weight459.33 g/mol
Exact Mass459.10
IUPAC Name1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccco1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C18H25N3O3.HI/c1-3-19-18(21-13-16(22)17-5-4-11-24-17)20-10-12-23-15-8-6-14(2)7-9-15;/h4-9,11,16,22H,3,10,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyWMJJRBJPWIZZAM-UHFFFAOYSA-N
XLogP2.87
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 52.87
H-Bond Donors ≤ 53
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-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111152199
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406614
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-pentylguanidine;hydroiodide
CID 111130445
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111983378
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111983379
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111712441
1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277108
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005756
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410384
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111358575
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111276628
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111330808

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111277410) is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccco1)NCCOc1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is WMJJRBJPWIZZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.HI/c1-3-19-18(21-13-16(22)17-5-4-11-24-17)20-10-12-23-15-8-6-14(2)7-9-15;/h4-9,11,16,22H,3,10,12-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 459.33 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111277410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).