1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide

C18H25ClIN3O3 — CID 111419208

IUPAC1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccco1)N(C)CCOc1cccc(Cl)c1.I
InChIInChI=1S/C18H24ClN3O3.HI/c1-3-20-18(21-13-16(23)17-8-5-10-25-17)22(2)9-11-24-15-7-4-6-14(19)12-15;/h4-8,10,12,16,23H,3,9,11,13H2,1-2H3,(H,20,21);1H
InChIKeyYBGCVCYUZWUQDN-UHFFFAOYSA-N
MW493.77 g/mol
LogP3.56
Rot. Bonds8

About 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide

1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide (PubChem CID 111419208) has the molecular formula C18H25ClIN3O3 and a molecular weight of 493.77 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide
PubChem CID111419208
Molecular FormulaC18H25ClIN3O3
Molecular Weight493.77 g/mol
Exact Mass493.06
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccco1)N(C)CCOc1cccc(Cl)c1.I
InChIInChI=1S/C18H24ClN3O3.HI/c1-3-20-18(21-13-16(23)17-8-5-10-25-17)22(2)9-11-24-15-7-4-6-14(19)12-15;/h4-8,10,12,16,23H,3,9,11,13H2,1-2H3,(H,20,21);1H
InChIKeyYBGCVCYUZWUQDN-UHFFFAOYSA-N
XLogP3.56
TPSA70.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.77
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine
CID 111308452
3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine
CID 111419085
3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine
CID 111419539
2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111419205
2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111419227
1-[2-(3-chlorophenoxy)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109393027
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111520704
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111981844
3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274520
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111358575
1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111985177
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111308196

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide (CID 111419208) is 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CC(O)c1ccco1)N(C)CCOc1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide?
The InChIKey is YBGCVCYUZWUQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3.HI/c1-3-20-18(21-13-16(23)17-8-5-10-25-17)22(2)9-11-24-15-7-4-6-14(19)12-15;/h4-8,10,12,16,23H,3,9,11,13H2,1-2H3,(H,20,21);1H.
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide?
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide has a molecular weight of 493.77 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111419208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).