1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C17H28IN3O2 — CID 111136458

IUPAC1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C17H27N3O2.HI/c1-3-18-17(20-13-16-5-4-11-21-16)19-10-12-22-15-8-6-14(2)7-9-15;/h6-9,16H,3-5,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyLTIAKPGDDWATLD-UHFFFAOYSA-N
MW433.33 g/mol
LogP2.73
Rot. Bonds7

About 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111136458) has the molecular formula C17H28IN3O2 and a molecular weight of 433.33 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111136458
Molecular FormulaC17H28IN3O2
Molecular Weight433.33 g/mol
Exact Mass433.12
IUPAC Name1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C17H27N3O2.HI/c1-3-18-17(20-13-16-5-4-11-21-16)19-10-12-22-15-8-6-14(2)7-9-15;/h6-9,16H,3-5,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyLTIAKPGDDWATLD-UHFFFAOYSA-N
XLogP2.73
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 52.73
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-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111136459
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276558
1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111137305
1-ethyl-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110940944
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276800
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277360
2-(2-cyclopropylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111604669
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(3-phenoxypropyl)guanidine
CID 111409407
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111764850
1-[2-(4-methylphenoxy)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 47133756
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276688
1-[3-(4-methoxyphenoxy)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 75419011

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111136458) is 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCO1)NCCOc1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is LTIAKPGDDWATLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.HI/c1-3-18-17(20-13-16-5-4-11-21-16)19-10-12-22-15-8-6-14(2)7-9-15;/h6-9,16H,3-5,10-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 433.33 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111136458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).