N-(2,6-diethylphenyl)-2-iodobenzamide;2-iodo-N-(4-methylphenyl)benzamide

C31H30I2N2O2 — CID 175530946

IUPACN-(2,6-diethylphenyl)-2-iodobenzamide;2-iodo-N-(4-methylphenyl)benzamide
SMILESCCc1cccc(CC)c1NC(=O)c1ccccc1I.Cc1ccc(NC(=O)c2ccccc2I)cc1
InChIInChI=1S/C17H18INO.C14H12INO/c1-3-12-8-7-9-13(4-2)16(12)19-17(20)14-10-5-6-11-15(14)18;1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15/h5-11H,3-4H2,1-2H3,(H,19,20);2-9H,1H3,(H,16,17)
InChIKeyKAPCUHUKAFEQSH-UHFFFAOYSA-N
MW716.40 g/mol
LogP8.52
Rot. Bonds6

About N-(2,6-diethylphenyl)-2-iodobenzamide;2-iodo-N-(4-methylphenyl)benzamide

N-(2,6-diethylphenyl)-2-iodobenzamide;2-iodo-N-(4-methylphenyl)benzamide (PubChem CID 175530946) has the molecular formula C31H30I2N2O2 and a molecular weight of 716.40 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-iodobenzamide;2-iodo-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-iodobenzamide;2-iodo-N-(4-methylphenyl)benzamide
PubChem CID175530946
Molecular FormulaC31H30I2N2O2
Molecular Weight716.40 g/mol
Exact Mass716.04
IUPAC NameN-(2,6-diethylphenyl)-2-iodobenzamide;2-iodo-N-(4-methylphenyl)benzamide
SMILESCCc1cccc(CC)c1NC(=O)c1ccccc1I.Cc1ccc(NC(=O)c2ccccc2I)cc1
InChIInChI=1S/C17H18INO.C14H12INO/c1-3-12-8-7-9-13(4-2)16(12)19-17(20)14-10-5-6-11-15(14)18;1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15/h5-11H,3-4H2,1-2H3,(H,19,20);2-9H,1H3,(H,16,17)
InChIKeyKAPCUHUKAFEQSH-UHFFFAOYSA-N
XLogP8.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.40
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-iodobenzamide;2-iodo-N-(4-methylphenyl)benzamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-iodobenzamide;2-iodo-N-(4-methylphenyl)benzamide (CID 175530946) is N-(2,6-diethylphenyl)-2-iodobenzamide;2-iodo-N-(4-methylphenyl)benzamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-iodobenzamide;2-iodo-N-(4-methylphenyl)benzamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-iodobenzamide;2-iodo-N-(4-methylphenyl)benzamide is CCc1cccc(CC)c1NC(=O)c1ccccc1I.Cc1ccc(NC(=O)c2ccccc2I)cc1.
What is the InChIKey of N-(2,6-diethylphenyl)-2-iodobenzamide;2-iodo-N-(4-methylphenyl)benzamide?
The InChIKey is KAPCUHUKAFEQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO.C14H12INO/c1-3-12-8-7-9-13(4-2)16(12)19-17(20)14-10-5-6-11-15(14)18;1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15/h5-11H,3-4H2,1-2H3,(H,19,20);2-9H,1H3,(H,16,17).
What are the key properties of N-(2,6-diethylphenyl)-2-iodobenzamide;2-iodo-N-(4-methylphenyl)benzamide?
N-(2,6-diethylphenyl)-2-iodobenzamide;2-iodo-N-(4-methylphenyl)benzamide has a molecular weight of 716.40 g/mol, XLogP of 8.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-iodobenzamide;2-iodo-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 175530946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).