N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C19H21IN2O2 — CID 112789190

IUPACN-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)Nc2cccc(I)c2)C(C)C)cc1
InChIInChI=1S/C19H21IN2O2/c1-12(2)17(19(24)21-16-6-4-5-15(20)11-16)22-18(23)14-9-7-13(3)8-10-14/h4-12,17H,1-3H3,(H,21,24)(H,22,23)
InChIKeyMNXXLKJSGKAENA-UHFFFAOYSA-N
MW436.29 g/mol
LogP3.99
Rot. Bonds5

About N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 112789190) 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]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID112789190
Molecular FormulaC19H21IN2O2
Molecular Weight436.29 g/mol
Exact Mass436.06
IUPAC NameN-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)Nc2cccc(I)c2)C(C)C)cc1
InChIInChI=1S/C19H21IN2O2/c1-12(2)17(19(24)21-16-6-4-5-15(20)11-16)22-18(23)14-9-7-13(3)8-10-14/h4-12,17H,1-3H3,(H,21,24)(H,22,23)
InChIKeyMNXXLKJSGKAENA-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

N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 2709764
N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46421831
N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55343497
4-chloro-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 74292353
N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4797784
3-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 40972283
N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 112763269
4-fluoro-N-[1-[3-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 110877155
4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 24536254
N-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9138331
3-methyl-N-[3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3919452
(2S)-2-hydroxy-N-(3-iodophenyl)propanamide
CID 130653575

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 112789190) is N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C(=O)Nc2cccc(I)c2)C(C)C)cc1.
What is the InChIKey of N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is MNXXLKJSGKAENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O2/c1-12(2)17(19(24)21-16-6-4-5-15(20)11-16)22-18(23)14-9-7-13(3)8-10-14/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]-4-methylbenzamide?
N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-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]-4-methylbenzamide is sourced from PubChem (CID 112789190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).