4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C22H31IN4O — CID 110959550

IUPAC4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(COC)cc1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H30N4O.HI/c1-23-22(24-16-19-8-10-21(11-9-19)18-27-2)26-14-12-25(13-15-26)17-20-6-4-3-5-7-20;/h3-11H,12-18H2,1-2H3,(H,23,24);1H
InChIKeyWSMPWQUDWPHDMZ-UHFFFAOYSA-N
MW494.42 g/mol
LogP3.34
Rot. Bonds6

About 4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110959550) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110959550
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(COC)cc1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H30N4O.HI/c1-23-22(24-16-19-8-10-21(11-9-19)18-27-2)26-14-12-25(13-15-26)17-20-6-4-3-5-7-20;/h3-11H,12-18H2,1-2H3,(H,23,24);1H
InChIKeyWSMPWQUDWPHDMZ-UHFFFAOYSA-N
XLogP3.34
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.34
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

4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960184
4-benzyl-N'-methyl-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110959518
N-benzyl-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413856
4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 110959433
4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959528
4-benzyl-N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959756
N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110959957
4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 110960243
4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959763
N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960926
4-benzyl-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 110960005
N-[[4-(methoxymethyl)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111289968

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 110959550) is 4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(COC)cc1)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is WSMPWQUDWPHDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-23-22(24-16-19-8-10-21(11-9-19)18-27-2)26-14-12-25(13-15-26)17-20-6-4-3-5-7-20;/h3-11H,12-18H2,1-2H3,(H,23,24);1H.
What are the key properties of 4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110959550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).