4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C22H30FIN4O3 — CID 111165022

IUPAC4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1OC)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C22H29FN4O3.HI/c1-24-22(25-15-16-13-20(29-3)21(30-4)14-19(16)28-2)27-11-9-26(10-12-27)18-7-5-17(23)6-8-18;/h5-8,13-14H,9-12,15H2,1-4H3,(H,24,25);1H
InChIKeyGSNKFQSFGKJIRU-UHFFFAOYSA-N
MW544.41 g/mol
LogP3.37
Rot. Bonds6

About 4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111165022) has the molecular formula C22H30FIN4O3 and a molecular weight of 544.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111165022
Molecular FormulaC22H30FIN4O3
Molecular Weight544.41 g/mol
Exact Mass544.13
IUPAC Name4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1OC)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C22H29FN4O3.HI/c1-24-22(25-15-16-13-20(29-3)21(30-4)14-19(16)28-2)27-11-9-26(10-12-27)18-7-5-17(23)6-8-18;/h5-8,13-14H,9-12,15H2,1-4H3,(H,24,25);1H
InChIKeyGSNKFQSFGKJIRU-UHFFFAOYSA-N
XLogP3.37
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111165396
4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111165499
N'-methyl-4-pyrimidin-2-yl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111205229
4-(4-fluorophenyl)-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111165722
N',4-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111209994
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962160
4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 110960243
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111498417
4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111165097
4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
CID 111165836
4-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide
CID 111165687

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111165022) is 4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cc(OC)c(OC)cc1OC)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of 4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is GSNKFQSFGKJIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3.HI/c1-24-22(25-15-16-13-20(29-3)21(30-4)14-19(16)28-2)27-11-9-26(10-12-27)18-7-5-17(23)6-8-18;/h5-8,13-14H,9-12,15H2,1-4H3,(H,24,25);1H.
What are the key properties of 4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 544.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111165022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).