2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide

C22H35FIN5O — CID 111567278

IUPAC2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(=O)C2CCC2)CC1)NCCc1ccccc1F.I
InChIInChI=1S/C22H34FN5O.HI/c1-2-24-22(25-11-10-18-6-3-4-9-20(18)23)26-12-13-27-14-16-28(17-15-27)21(29)19-7-5-8-19;/h3-4,6,9,19H,2,5,7-8,10-17H2,1H3,(H2,24,25,26);1H
InChIKeyHVFUFJOGOYVTMZ-UHFFFAOYSA-N
MW531.46 g/mol
LogP2.49
Rot. Bonds8

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

2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111567278) has the molecular formula C22H35FIN5O and a molecular weight of 531.46 g/mol. Its IUPAC name is 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111567278
Molecular FormulaC22H35FIN5O
Molecular Weight531.46 g/mol
Exact Mass531.19
IUPAC Name2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(=O)C2CCC2)CC1)NCCc1ccccc1F.I
InChIInChI=1S/C22H34FN5O.HI/c1-2-24-22(25-11-10-18-6-3-4-9-20(18)23)26-12-13-27-14-16-28(17-15-27)21(29)19-7-5-8-19;/h3-4,6,9,19H,2,5,7-8,10-17H2,1H3,(H2,24,25,26);1H
InChIKeyHVFUFJOGOYVTMZ-UHFFFAOYSA-N
XLogP2.49
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.46
LogP ≤ 52.49
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

2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834922
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111567316
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136926559
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111839001
2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136926212
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111883048
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-hexylguanidine
CID 111567285
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111363030
N-[2-(2-fluorophenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145613
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111266544
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078
1-butan-2-yl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethylguanidine
CID 111545345

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111567278) is 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCN1CCN(C(=O)C2CCC2)CC1)NCCc1ccccc1F.I.
What is the InChIKey of 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is HVFUFJOGOYVTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN5O.HI/c1-2-24-22(25-11-10-18-6-3-4-9-20(18)23)26-12-13-27-14-16-28(17-15-27)21(29)19-7-5-8-19;/h3-4,6,9,19H,2,5,7-8,10-17H2,1H3,(H2,24,25,26);1H.
What are the key properties of 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 531.46 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111567278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).