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

C23H32IN5O — CID 111238574

IUPACN-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(C)=O)c1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C23H31N5O.HI/c1-17-7-5-10-22(18(17)2)27-11-13-28(14-12-27)23(24-4)25-16-20-8-6-9-21(15-20)26-19(3)29;/h5-10,15H,11-14,16H2,1-4H3,(H,24,25)(H,26,29);1H
InChIKeyWQDDDCJQSUSYSI-UHFFFAOYSA-N
MW521.45 g/mol
LogP3.78
Rot. Bonds4

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

N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111238574) has the molecular formula C23H32IN5O and a molecular weight of 521.45 g/mol. Its IUPAC name is N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111238574
Molecular FormulaC23H32IN5O
Molecular Weight521.45 g/mol
Exact Mass521.17
IUPAC NameN-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(C)=O)c1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C23H31N5O.HI/c1-17-7-5-10-22(18(17)2)27-11-13-28(14-12-27)23(24-4)25-16-20-8-6-9-21(15-20)26-19(3)29;/h5-10,15H,11-14,16H2,1-4H3,(H,24,25)(H,26,29);1H
InChIKeyWQDDDCJQSUSYSI-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
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-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111238485
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CID 111238054
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide
CID 111221389
N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 111243191
N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111238432
N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111148340
N-[3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
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2-(dimethylamino)-N-[3-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111133546
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626
N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 110947378
3-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
CID 46354188
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111219478

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 111238574) is N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is C/N=C(\NCc1cccc(NC(C)=O)c1)N1CCN(c2cccc(C)c2C)CC1.I.
What is the InChIKey of N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is WQDDDCJQSUSYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.HI/c1-17-7-5-10-22(18(17)2)27-11-13-28(14-12-27)23(24-4)25-16-20-8-6-9-21(15-20)26-19(3)29;/h5-10,15H,11-14,16H2,1-4H3,(H,24,25)(H,26,29);1H.
What are the key properties of N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111238574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).