3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide

C22H30IN5O — CID 110959660

IUPAC3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(=O)NC)c1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H29N5O.HI/c1-23-21(28)20-10-6-9-19(15-20)16-25-22(24-2)27-13-11-26(12-14-27)17-18-7-4-3-5-8-18;/h3-10,15H,11-14,16-17H2,1-2H3,(H,23,28)(H,24,25);1H
InChIKeySYUNKXXOZPHVKJ-UHFFFAOYSA-N
MW507.42 g/mol
LogP2.56
Rot. Bonds5

About 3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide

3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 110959660) has the molecular formula C22H30IN5O and a molecular weight of 507.42 g/mol. Its IUPAC name is 3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID110959660
Molecular FormulaC22H30IN5O
Molecular Weight507.42 g/mol
Exact Mass507.15
IUPAC Name3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(=O)NC)c1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H29N5O.HI/c1-23-21(28)20-10-6-9-19(15-20)16-25-22(24-2)27-13-11-26(12-14-27)17-18-7-4-3-5-8-18;/h3-10,15H,11-14,16-17H2,1-2H3,(H,23,28)(H,24,25);1H
InChIKeySYUNKXXOZPHVKJ-UHFFFAOYSA-N
XLogP2.56
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
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-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 110959433
N-methyl-3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111207193
N-methyl-3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111220897
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111725008
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 111725009
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
4-benzyl-N'-methyl-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110959518
4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960184
2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110959423
N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110959957
N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 110961855
4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959550

Frequently Asked Questions

What is the IUPAC name of 3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide (CID 110959660) is 3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide is C/N=C(\NCc1cccc(C(=O)NC)c1)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is SYUNKXXOZPHVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.HI/c1-23-21(28)20-10-6-9-19(15-20)16-25-22(24-2)27-13-11-26(12-14-27)17-18-7-4-3-5-8-18;/h3-10,15H,11-14,16-17H2,1-2H3,(H,23,28)(H,24,25);1H.
What are the key properties of 3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 507.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 110959660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).