1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine

C18H24ClN3O3 — CID 111308452

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)c1ccco1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O3/c1-3-20-18(21-13-16(23)17-5-4-11-25-17)22(2)10-12-24-15-8-6-14(19)7-9-15/h4-9,11,16,23H,3,10,12-13H2,1-2H3,(H,20,21)
InChIKeyLOZIWXVWBSXIQQ-UHFFFAOYSA-N
MW365.86 g/mol
LogP2.94
Rot. Bonds8

About 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine

1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine (PubChem CID 111308452) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine
PubChem CID111308452
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)c1ccco1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O3/c1-3-20-18(21-13-16(23)17-5-4-11-25-17)22(2)10-12-24-15-8-6-14(19)7-9-15/h4-9,11,16,23H,3,10,12-13H2,1-2H3,(H,20,21)
InChIKeyLOZIWXVWBSXIQQ-UHFFFAOYSA-N
XLogP2.94
TPSA70.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 52.94
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'}

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Related Compounds

3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine
CID 111419085
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide
CID 111419208
3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine
CID 111419539
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111308196
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111981844
1-[2-(4-chlorophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine
CID 111308146
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111308486
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111308560
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111308485
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515031
3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274520
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277410

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine (CID 111308452) is 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine is CCN/C(=N\CC(O)c1ccco1)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine?
The InChIKey is LOZIWXVWBSXIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3/c1-3-20-18(21-13-16(23)17-5-4-11-25-17)22(2)10-12-24-15-8-6-14(19)7-9-15/h4-9,11,16,23H,3,10,12-13H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine?
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine has a molecular weight of 365.86 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine is sourced from PubChem (CID 111308452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).