1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C19H31F3IN5 — CID 109473892

IUPAC1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(c2ccccc2)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C19H30F3N5.HI/c1-3-23-18(24-10-9-19(20,21)22)25-15-16(2)26-11-13-27(14-12-26)17-7-5-4-6-8-17;/h4-8,16H,3,9-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyGZVOPFRXUOXTQL-UHFFFAOYSA-N
MW513.39 g/mol
LogP3.32
Rot. Bonds7

About 1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473892) has the molecular formula C19H31F3IN5 and a molecular weight of 513.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473892
Molecular FormulaC19H31F3IN5
Molecular Weight513.39 g/mol
Exact Mass513.16
IUPAC Name1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(c2ccccc2)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C19H30F3N5.HI/c1-3-23-18(24-10-9-19(20,21)22)25-15-16(2)26-11-13-27(14-12-26)17-7-5-4-6-8-17;/h4-8,16H,3,9-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyGZVOPFRXUOXTQL-UHFFFAOYSA-N
XLogP3.32
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.39
LogP ≤ 53.32
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-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471232
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111021240
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111021397
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111190094
1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109474837
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111712649
1-(3-anilinopropyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021154
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960866
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111198488
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111021180
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472412
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474564

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473892) is 1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCN(c2ccccc2)CC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is GZVOPFRXUOXTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5.HI/c1-3-23-18(24-10-9-19(20,21)22)25-15-16(2)26-11-13-27(14-12-26)17-7-5-4-6-8-17;/h4-8,16H,3,9-15H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 513.39 g/mol, XLogP of 3.32, 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-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).