4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide

C22H29FN4O3 — CID 111165499

IUPAC4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H29FN4O3/c1-24-22(25-15-16-13-19(28-2)21(30-4)20(14-16)29-3)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)
InChIKeyUHJUCRAUZATKKZ-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.75
Rot. Bonds6

About 4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111165499) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
PubChem CID111165499
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Name4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H29FN4O3/c1-24-22(25-15-16-13-19(28-2)21(30-4)20(14-16)29-3)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)
InChIKeyUHJUCRAUZATKKZ-UHFFFAOYSA-N
XLogP2.75
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.75
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'}

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111165396
4-(2-methoxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133328
4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165022
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961082
N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961031
4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185389
N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111205746
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
4-(4-fluorophenyl)-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111165722
N-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132617
N-benzyl-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413856
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962160

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide (CID 111165499) is 4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide is C/N=C(/NCc1cc(OC)c(OC)c(OC)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is UHJUCRAUZATKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-24-22(25-15-16-13-19(28-2)21(30-4)20(14-16)29-3)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).
What are the key properties of 4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 416.50 g/mol, XLogP of 2.75, 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-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111165499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).