1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C18H30FIN4O — CID 111681949

IUPAC1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NCC1CCCN1C.I
InChIInChI=1S/C18H29FN4O.HI/c1-4-20-18(22-13-16-8-6-10-23(16)3)21-12-14(2)24-17-9-5-7-15(19)11-17;/h5,7,9,11,14,16H,4,6,8,10,12-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyXKLFDAQJAOJMTI-UHFFFAOYSA-N
MW464.37 g/mol
LogP2.86
Rot. Bonds7

About 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111681949) has the molecular formula C18H30FIN4O and a molecular weight of 464.37 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111681949
Molecular FormulaC18H30FIN4O
Molecular Weight464.37 g/mol
Exact Mass464.14
IUPAC Name1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NCC1CCCN1C.I
InChIInChI=1S/C18H29FN4O.HI/c1-4-20-18(22-13-16-8-6-10-23(16)3)21-12-14(2)24-17-9-5-7-15(19)11-17;/h5,7,9,11,14,16H,4,6,8,10,12-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyXKLFDAQJAOJMTI-UHFFFAOYSA-N
XLogP2.86
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111681721
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111681991
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788322
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-methylcyclopropyl)guanidine
CID 111681364
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111503283
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111503041
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 109494443
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111503332
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine
CID 109476349
1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111682028
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679749
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111677844

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111681949) is 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(F)c1)NCC1CCCN1C.I.
What is the InChIKey of 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is XKLFDAQJAOJMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O.HI/c1-4-20-18(22-13-16-8-6-10-23(16)3)21-12-14(2)24-17-9-5-7-15(19)11-17;/h5,7,9,11,14,16H,4,6,8,10,12-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 464.37 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111681949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).