1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide

C19H33FIN5 — CID 111763432

IUPAC1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\NCC)NCCCN1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C19H32FN5.HI/c1-3-10-22-19(21-4-2)23-11-7-12-24-13-15-25(16-14-24)18-9-6-5-8-17(18)20;/h5-6,8-9H,3-4,7,10-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyGBJOVQVIZLVSPA-UHFFFAOYSA-N
MW477.41 g/mol
LogP2.92
Rot. Bonds8

About 1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide

1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide (PubChem CID 111763432) has the molecular formula C19H33FIN5 and a molecular weight of 477.41 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide
PubChem CID111763432
Molecular FormulaC19H33FIN5
Molecular Weight477.41 g/mol
Exact Mass477.18
IUPAC Name1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\NCC)NCCCN1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C19H32FN5.HI/c1-3-10-22-19(21-4-2)23-11-7-12-24-13-15-25(16-14-24)18-9-6-5-8-17(18)20;/h5-6,8-9H,3-4,7,10-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyGBJOVQVIZLVSPA-UHFFFAOYSA-N
XLogP2.92
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 52.92
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-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111762224
1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111763816
N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 111148962
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-propylguanidine
CID 111082413
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766641
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111762389
1-ethyl-3-pentyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111129216
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111266544
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111765418
N'-tert-butyl-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390044
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-propan-2-yloxamide
CID 42390042
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971842

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide (CID 111763432) is 1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide is CCC/N=C(\NCC)NCCCN1CCN(c2ccccc2F)CC1.I.
What is the InChIKey of 1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide?
The InChIKey is GBJOVQVIZLVSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN5.HI/c1-3-10-22-19(21-4-2)23-11-7-12-24-13-15-25(16-14-24)18-9-6-5-8-17(18)20;/h5-6,8-9H,3-4,7,10-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide?
1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide has a molecular weight of 477.41 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-propylguanidine;hydroiodide is sourced from PubChem (CID 111763432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).