N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

C19H21IN2O2 — CID 46421831

IUPACN-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(C(=O)Nc1cccc(I)c1)C(C)C
InChIInChI=1S/C19H21IN2O2/c1-12(2)17(19(24)21-15-9-6-8-14(20)11-15)22-18(23)16-10-5-4-7-13(16)3/h4-12,17H,1-3H3,(H,21,24)(H,22,23)
InChIKeyXCHVYCYJTASHCL-UHFFFAOYSA-N
MW436.29 g/mol
LogP3.99
Rot. Bonds5

About N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 46421831) has the molecular formula C19H21IN2O2 and a molecular weight of 436.29 g/mol. Its IUPAC name is N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID46421831
Molecular FormulaC19H21IN2O2
Molecular Weight436.29 g/mol
Exact Mass436.06
IUPAC NameN-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(C(=O)Nc1cccc(I)c1)C(C)C
InChIInChI=1S/C19H21IN2O2/c1-12(2)17(19(24)21-15-9-6-8-14(20)11-15)22-18(23)16-10-5-4-7-13(16)3/h4-12,17H,1-3H3,(H,21,24)(H,22,23)
InChIKeyXCHVYCYJTASHCL-UHFFFAOYSA-N
XLogP3.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide
CID 30157647
N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
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2-methyl-N-[(2S)-3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 9138694
2-methyl-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51149358
N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 9369295
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 2582323
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51147223
2-methyl-N-[3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide
CID 51213638
2-methyl-N-[3-methyl-1-oxo-1-(4-propan-2-yloxyanilino)butan-2-yl]benzamide
CID 55748966
2-methyl-N-[3-methyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]benzamide
CID 78774636

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 46421831) is N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(C(=O)Nc1cccc(I)c1)C(C)C.
What is the InChIKey of N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is XCHVYCYJTASHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O2/c1-12(2)17(19(24)21-15-9-6-8-14(20)11-15)22-18(23)16-10-5-4-7-13(16)3/h4-12,17H,1-3H3,(H,21,24)(H,22,23).
What are the key properties of N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 436.29 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 46421831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).