N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

C20H33FIN5 — CID 111165694

IUPACN-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(CC)C1)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C20H32FN5.HI/c1-3-22-20(23-15-17-9-10-24(4-2)16-17)26-13-11-25(12-14-26)19-7-5-18(21)6-8-19;/h5-8,17H,3-4,9-16H2,1-2H3,(H,22,23);1H
InChIKeyGFVQKTUCYVOEGH-UHFFFAOYSA-N
MW489.42 g/mol
LogP2.87
Rot. Bonds5

About N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111165694) has the molecular formula C20H33FIN5 and a molecular weight of 489.42 g/mol. Its IUPAC name is N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111165694
Molecular FormulaC20H33FIN5
Molecular Weight489.42 g/mol
Exact Mass489.18
IUPAC NameN-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(CC)C1)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C20H32FN5.HI/c1-3-22-20(23-15-17-9-10-24(4-2)16-17)26-13-11-25(12-14-26)19-7-5-18(21)6-8-19;/h5-8,17H,3-4,9-16H2,1-2H3,(H,22,23);1H
InChIKeyGFVQKTUCYVOEGH-UHFFFAOYSA-N
XLogP2.87
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
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

N'-(cyclopropylmethyl)-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165188
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165048
N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111165912
N'-(cyclopropylmethyl)-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962040
N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111149259
ethyl 4-[N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164228
4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 109451237
N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 111546822
N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133454
(3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111551057
4-benzylidene-N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide
CID 109414792
4-(4-chlorophenyl)-N'-[(1-ethylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111065570

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 111165694) is N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(CC)C1)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is GFVQKTUCYVOEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN5.HI/c1-3-22-20(23-15-17-9-10-24(4-2)16-17)26-13-11-25(12-14-26)19-7-5-18(21)6-8-19;/h5-8,17H,3-4,9-16H2,1-2H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 489.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111165694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).