4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide

C23H32IN5O — CID 111238054

IUPAC4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)NC)cc1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C23H31N5O.HI/c1-17-6-5-7-21(18(17)2)27-12-14-28(15-13-27)23(25-4)26-16-19-8-10-20(11-9-19)22(29)24-3;/h5-11H,12-16H2,1-4H3,(H,24,29)(H,25,26);1H
InChIKeyFAOMJLKRWOQZSX-UHFFFAOYSA-N
MW521.45 g/mol
LogP3.18
Rot. Bonds4

About 4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide

4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111238054) has the molecular formula C23H32IN5O and a molecular weight of 521.45 g/mol. Its IUPAC name is 4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111238054
Molecular FormulaC23H32IN5O
Molecular Weight521.45 g/mol
Exact Mass521.17
IUPAC Name4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)NC)cc1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C23H31N5O.HI/c1-17-6-5-7-21(18(17)2)27-12-14-28(15-13-27)23(25-4)26-16-19-8-10-20(11-9-19)22(29)24-3;/h5-11H,12-16H2,1-4H3,(H,24,29)(H,25,26);1H
InChIKeyFAOMJLKRWOQZSX-UHFFFAOYSA-N
XLogP3.18
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 53.18
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

N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111238574
4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111238485
N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111238432
4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 110959433
N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111149080
4-[[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111185383
4-(2-fluorophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxamide
CID 134006291
N-butan-2-yl-4-[[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111186112
4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111148783
4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109414541
4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111238186
N-methyl-3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111207193

Frequently Asked Questions

What is the IUPAC name of 4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111238054) is 4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide is C/N=C(\NCc1ccc(C(=O)NC)cc1)N1CCN(c2cccc(C)c2C)CC1.I.
What is the InChIKey of 4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is FAOMJLKRWOQZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.HI/c1-17-6-5-7-21(18(17)2)27-12-14-28(15-13-27)23(25-4)26-16-19-8-10-20(11-9-19)22(29)24-3;/h5-11H,12-16H2,1-4H3,(H,24,29)(H,25,26);1H.
What are the key properties of 4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111238054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).