N-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide

C21H36IN5O — CID 111153414

IUPACN-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(=O)NCCN(C)C)c1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C21H35N5O.HI/c1-16-11-17(2)15-26(14-16)21(22-3)24-13-18-7-6-8-19(12-18)20(27)23-9-10-25(4)5;/h6-8,12,16-17H,9-11,13-15H2,1-5H3,(H,22,24)(H,23,27);1H
InChIKeyOARCZLNFUDUNGS-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.65
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide

N-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111153414) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111153414
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(=O)NCCN(C)C)c1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C21H35N5O.HI/c1-16-11-17(2)15-26(14-16)21(22-3)24-13-18-7-6-8-19(12-18)20(27)23-9-10-25(4)5;/h6-8,12,16-17H,9-11,13-15H2,1-5H3,(H,22,24)(H,23,27);1H
InChIKeyOARCZLNFUDUNGS-UHFFFAOYSA-N
XLogP2.65
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.65
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

3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 109415520
N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111148424
ethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993574
N-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 110935106
N-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109490951
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111867821
3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111734546
3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 110990532
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111867822
N-[(3-fluorophenyl)methyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111153144
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 110950795
3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109441728

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 111153414) is N-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1cccc(C(=O)NCCN(C)C)c1)N1CC(C)CC(C)C1.I.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is OARCZLNFUDUNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-16-11-17(2)15-26(14-16)21(22-3)24-13-18-7-6-8-19(12-18)20(27)23-9-10-25(4)5;/h6-8,12,16-17H,9-11,13-15H2,1-5H3,(H,22,24)(H,23,27);1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
N-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111153414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).