4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C22H31IN4O4 — CID 111185389

IUPAC4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C22H30N4O4.HI/c1-23-22(24-15-16-13-19(28-2)21(30-4)20(14-16)29-3)26-11-9-25(10-12-26)17-7-5-6-8-18(17)27;/h5-8,13-14,27H,9-12,15H2,1-4H3,(H,23,24);1H
InChIKeyQRWLWZWQNXYKCK-UHFFFAOYSA-N
MW542.42 g/mol
LogP2.93
Rot. Bonds6

About 4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111185389) has the molecular formula C22H31IN4O4 and a molecular weight of 542.42 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111185389
Molecular FormulaC22H31IN4O4
Molecular Weight542.42 g/mol
Exact Mass542.14
IUPAC Name4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C22H30N4O4.HI/c1-23-22(24-15-16-13-19(28-2)21(30-4)20(14-16)29-3)26-11-9-25(10-12-26)17-7-5-6-8-18(17)27;/h5-8,13-14,27H,9-12,15H2,1-4H3,(H,23,24);1H
InChIKeyQRWLWZWQNXYKCK-UHFFFAOYSA-N
XLogP2.93
TPSA78.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133328
N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111205746
2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111184427
N-benzyl-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413856
4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111165499
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
N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111977341
4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133200
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
4-(2-hydroxyphenyl)-N-[2-(2-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111503029
N-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132617

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111185389) is 4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cc(OC)c(OC)c(OC)c1)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of 4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QRWLWZWQNXYKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4.HI/c1-23-22(24-15-16-13-19(28-2)21(30-4)20(14-16)29-3)26-11-9-25(10-12-26)17-7-5-6-8-18(17)27;/h5-8,13-14,27H,9-12,15H2,1-4H3,(H,23,24);1H.
What are the key properties of 4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 542.42 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111185389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).