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

C23H29IN4O — CID 109414541

IUPAC4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)NC)cc1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C23H28N4O.HI/c1-24-22(28)21-10-8-20(9-11-21)17-26-23(25-2)27-14-12-19(13-15-27)16-18-6-4-3-5-7-18;/h3-11,16H,12-15,17H2,1-2H3,(H,24,28)(H,25,26);1H
InChIKeySWQCAMSEEJMWRC-UHFFFAOYSA-N
MW504.42 g/mol
LogP3.92
Rot. Bonds4

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

4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 109414541) has the molecular formula C23H29IN4O and a molecular weight of 504.42 g/mol. Its IUPAC name is 4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID109414541
Molecular FormulaC23H29IN4O
Molecular Weight504.42 g/mol
Exact Mass504.14
IUPAC Name4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)NC)cc1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C23H28N4O.HI/c1-24-22(28)21-10-8-20(9-11-21)17-26-23(25-2)27-14-12-19(13-15-27)16-18-6-4-3-5-7-18;/h3-11,16H,12-15,17H2,1-2H3,(H,24,28)(H,25,26);1H
InChIKeySWQCAMSEEJMWRC-UHFFFAOYSA-N
XLogP3.92
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 109414731
4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 110959433
4-benzylidene-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-1-carboximidamide
CID 109415517
4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414242
3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 109415520
4-benzylidene-N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 109415055
4-benzylidene-N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 109414828
2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide
CID 109414496
2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 109414683
4-benzylidene-N-(furan-2-ylmethyl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414514
4-benzylidene-N-(3-methoxypropyl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109415037
4-benzylidene-N-(2,2-difluoroethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414843

Frequently Asked Questions

What is the IUPAC name of 4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide (CID 109414541) is 4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide is C/N=C(\NCc1ccc(C(=O)NC)cc1)N1CCC(=Cc2ccccc2)CC1.I.
What is the InChIKey of 4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is SWQCAMSEEJMWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O.HI/c1-24-22(28)21-10-8-20(9-11-21)17-26-23(25-2)27-14-12-19(13-15-27)16-18-6-4-3-5-7-18;/h3-11,16H,12-15,17H2,1-2H3,(H,24,28)(H,25,26);1H.
What are the key properties of 4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 504.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 109414541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).