3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide

C17H27FIN3O — CID 109499323

IUPAC3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC(O)c1ccccc1F)NCC.I
InChIInChI=1S/C17H26FN3O.HI/c1-4-6-9-12-21(3)17(19-5-2)20-13-16(22)14-10-7-8-11-15(14)18;/h4,7-8,10-11,16,22H,1,5-6,9,12-13H2,2-3H3,(H,19,20);1H
InChIKeyXCJCTAZLBKJIMB-UHFFFAOYSA-N
MW435.33 g/mol
LogP3.34
Rot. Bonds8

About 3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide

3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109499323) has the molecular formula C17H27FIN3O and a molecular weight of 435.33 g/mol. Its IUPAC name is 3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109499323
Molecular FormulaC17H27FIN3O
Molecular Weight435.33 g/mol
Exact Mass435.12
IUPAC Name3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC(O)c1ccccc1F)NCC.I
InChIInChI=1S/C17H26FN3O.HI/c1-4-6-9-12-21(3)17(19-5-2)20-13-16(22)14-10-7-8-11-15(14)18;/h4,7-8,10-11,16,22H,1,5-6,9,12-13H2,2-3H3,(H,19,20);1H
InChIKeyXCJCTAZLBKJIMB-UHFFFAOYSA-N
XLogP3.34
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498532
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498989
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109499314
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methylguanidine
CID 111366903
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498990
3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498280
N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]benzamide
CID 109498538
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498597
3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496030
3-ethyl-1-methyl-1-pent-4-enyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109498647

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide (CID 109499323) is 3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/CC(O)c1ccccc1F)NCC.I.
What is the InChIKey of 3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is XCJCTAZLBKJIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O.HI/c1-4-6-9-12-21(3)17(19-5-2)20-13-16(22)14-10-7-8-11-15(14)18;/h4,7-8,10-11,16,22H,1,5-6,9,12-13H2,2-3H3,(H,19,20);1H.
What are the key properties of 3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 435.33 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109499323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).