4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide

C21H32FIN4O — CID 110963700

IUPAC4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCCC1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C21H31FN4O.HI/c1-3-23-20(26-14-12-25(13-15-26)17(2)27)24-16-21(10-4-5-11-21)18-6-8-19(22)9-7-18;/h6-9H,3-5,10-16H2,1-2H3,(H,23,24);1H
InChIKeyIGTROJSDQAKVJF-UHFFFAOYSA-N
MW502.42 g/mol
LogP3.39
Rot. Bonds4

About 4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110963700) has the molecular formula C21H32FIN4O and a molecular weight of 502.42 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110963700
Molecular FormulaC21H32FIN4O
Molecular Weight502.42 g/mol
Exact Mass502.16
IUPAC Name4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCCC1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C21H31FN4O.HI/c1-3-23-20(26-14-12-25(13-15-26)17(2)27)24-16-21(10-4-5-11-21)18-6-8-19(22)9-7-18;/h6-9H,3-5,10-16H2,1-2H3,(H,23,24);1H
InChIKeyIGTROJSDQAKVJF-UHFFFAOYSA-N
XLogP3.39
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
CID 110962375
4-acetyl-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110963669
N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302768
N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111209789
N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727672
N-ethyl-N'-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737817
4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111547008
ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993089
(3R)-N-ethyl-3-hydroxy-N'-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550201
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126844
1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146886
N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208120

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 110963700) is 4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(c2ccc(F)cc2)CCCC1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IGTROJSDQAKVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O.HI/c1-3-23-20(26-14-12-25(13-15-26)17(2)27)24-16-21(10-4-5-11-21)18-6-8-19(22)9-7-18;/h6-9H,3-5,10-16H2,1-2H3,(H,23,24);1H.
What are the key properties of 4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 502.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110963700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).