3-iodo-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide

C19H22INO — CID 126572715

IUPAC3-iodo-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide
SMILESCCC(C)(C)NC(=O)c1cc(I)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C19H22INO/c1-5-19(3,4)21-18(22)16-10-15(11-17(20)12-16)14-8-6-13(2)7-9-14/h6-12H,5H2,1-4H3,(H,21,22)
InChIKeySAEORZDQJWNWQL-UHFFFAOYSA-N
MW407.30 g/mol
LogP5.19
Rot. Bonds4

About 3-iodo-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide

3-iodo-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide (PubChem CID 126572715) has the molecular formula C19H22INO and a molecular weight of 407.30 g/mol. Its IUPAC name is 3-iodo-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name3-iodo-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide
PubChem CID126572715
Molecular FormulaC19H22INO
Molecular Weight407.30 g/mol
Exact Mass407.07
IUPAC Name3-iodo-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide
SMILESCCC(C)(C)NC(=O)c1cc(I)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C19H22INO/c1-5-19(3,4)21-18(22)16-10-15(11-17(20)12-16)14-8-6-13(2)7-9-14/h6-12H,5H2,1-4H3,(H,21,22)
InChIKeySAEORZDQJWNWQL-UHFFFAOYSA-N
XLogP5.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.30
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide?
The IUPAC name of 3-iodo-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide (CID 126572715) is 3-iodo-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide.
What is the SMILES notation for 3-iodo-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide?
The canonical SMILES for 3-iodo-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide is CCC(C)(C)NC(=O)c1cc(I)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of 3-iodo-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide?
The InChIKey is SAEORZDQJWNWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22INO/c1-5-19(3,4)21-18(22)16-10-15(11-17(20)12-16)14-8-6-13(2)7-9-14/h6-12H,5H2,1-4H3,(H,21,22).
What are the key properties of 3-iodo-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide?
3-iodo-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide has a molecular weight of 407.30 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-(2-methylbutan-2-yl)-5-(4-methylphenyl)benzamide is sourced from PubChem (CID 126572715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).