1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide

C18H32FIN4O2 — CID 111986896

IUPAC1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)NCCN(C)CCCOC.I
InChIInChI=1S/C18H31FN4O2.HI/c1-4-20-18(21-10-12-23(2)11-5-13-25-3)22-14-17(24)15-6-8-16(19)9-7-15;/h6-9,17,24H,4-5,10-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyHWSHDBWKCOVMLP-UHFFFAOYSA-N
MW482.38 g/mol
LogP2.00
Rot. Bonds11

About 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111986896) has the molecular formula C18H32FIN4O2 and a molecular weight of 482.38 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
PubChem CID111986896
Molecular FormulaC18H32FIN4O2
Molecular Weight482.38 g/mol
Exact Mass482.16
IUPAC Name1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)NCCN(C)CCCOC.I
InChIInChI=1S/C18H31FN4O2.HI/c1-4-20-18(21-10-12-23(2)11-5-13-25-3)22-14-17(24)15-6-8-16(19)9-7-15;/h6-9,17,24H,4-5,10-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyHWSHDBWKCOVMLP-UHFFFAOYSA-N
XLogP2.00
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 52.00
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-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111986891
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
CID 109494430
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651103
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
CID 109495174
1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111999372
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-phenylpropyl)guanidine
CID 111652056
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111650617
2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652503
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410384
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652910
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111312021
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 109492952

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide (CID 111986896) is 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(F)cc1)NCCN(C)CCCOC.I.
What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is HWSHDBWKCOVMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN4O2.HI/c1-4-20-18(21-10-12-23(2)11-5-13-25-3)22-14-17(24)15-6-8-16(19)9-7-15;/h6-9,17,24H,4-5,10-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 482.38 g/mol, XLogP of 2.00, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111986896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).