1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C20H34FIN4O — CID 111681991

IUPAC1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NCCCCN1CCCC1.I
InChIInChI=1S/C20H33FN4O.HI/c1-3-22-20(23-11-4-5-12-25-13-6-7-14-25)24-16-17(2)26-19-10-8-9-18(21)15-19;/h8-10,15,17H,3-7,11-14,16H2,1-2H3,(H2,22,23,24);1H
InChIKeyVISGLABBOQUGNT-UHFFFAOYSA-N
MW492.42 g/mol
LogP3.64
Rot. Bonds10

About 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111681991) has the molecular formula C20H34FIN4O and a molecular weight of 492.42 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111681991
Molecular FormulaC20H34FIN4O
Molecular Weight492.42 g/mol
Exact Mass492.18
IUPAC Name1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NCCCCN1CCCC1.I
InChIInChI=1S/C20H33FN4O.HI/c1-3-22-20(23-11-4-5-12-25-13-6-7-14-25)24-16-17(2)26-19-10-8-9-18(21)15-19;/h8-10,15,17H,3-7,11-14,16H2,1-2H3,(H2,22,23,24);1H
InChIKeyVISGLABBOQUGNT-UHFFFAOYSA-N
XLogP3.64
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 53.64
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-2-[2-(3-fluorophenoxy)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111503041
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111681855
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 109475557
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 109476156
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111681949
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111503332
ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111681853
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111681227
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111681721
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine
CID 111503219
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111494306
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111547812

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111681991) is 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(F)c1)NCCCCN1CCCC1.I.
What is the InChIKey of 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is VISGLABBOQUGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O.HI/c1-3-22-20(23-11-4-5-12-25-13-6-7-14-25)24-16-17(2)26-19-10-8-9-18(21)15-19;/h8-10,15,17H,3-7,11-14,16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 492.42 g/mol, XLogP of 3.64, 10 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-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111681991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).