4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C22H29Cl2IN4O — CID 111873972

IUPAC4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC(C)(C)c1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C22H28Cl2N4O.HI/c1-22(2,17-10-11-18(23)19(24)12-17)14-27-21(25-3)26-13-15-6-8-16(9-7-15)20(29)28(4)5;/h6-12H,13-14H2,1-5H3,(H2,25,26,27);1H
InChIKeyCYOUNHVIJSVGIH-UHFFFAOYSA-N
MW563.31 g/mol
LogP4.96
Rot. Bonds6

About 4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111873972) has the molecular formula C22H29Cl2IN4O and a molecular weight of 563.31 g/mol. Its IUPAC name is 4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111873972
Molecular FormulaC22H29Cl2IN4O
Molecular Weight563.31 g/mol
Exact Mass562.08
IUPAC Name4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC(C)(C)c1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C22H28Cl2N4O.HI/c1-22(2,17-10-11-18(23)19(24)12-17)14-27-21(25-3)26-13-15-6-8-16(9-7-15)20(29)28(4)5;/h6-12H,13-14H2,1-5H3,(H2,25,26,27);1H
InChIKeyCYOUNHVIJSVGIH-UHFFFAOYSA-N
XLogP4.96
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.31
LogP ≤ 54.96
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

4-[[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874577
4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111625243
4-[[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873959
N,N-dimethyl-4-[[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872884
N,N-dimethyl-4-[[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111872885
4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110967135
4-[[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874982
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269
4-[[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111720553
4-[[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873566
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
N-butan-2-yl-4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873620

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111873972) is 4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC(C)(C)c1ccc(Cl)c(Cl)c1.I.
What is the InChIKey of 4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is CYOUNHVIJSVGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O.HI/c1-22(2,17-10-11-18(23)19(24)12-17)14-27-21(25-3)26-13-15-6-8-16(9-7-15)20(29)28(4)5;/h6-12H,13-14H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of 4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 563.31 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111873972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).