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

C21H26N2O2 — CID 4797784

IUPACN-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)Nc2cccc(C)c2C)C(C)C)cc1
InChIInChI=1S/C21H26N2O2/c1-13(2)19(23-20(24)17-11-9-14(3)10-12-17)21(25)22-18-8-6-7-15(4)16(18)5/h6-13,19H,1-5H3,(H,22,25)(H,23,24)
InChIKeyJAUCRIUAWHGPRF-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.00
Rot. Bonds5

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

N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 4797784) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID4797784
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC NameN-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)Nc2cccc(C)c2C)C(C)C)cc1
InChIInChI=1S/C21H26N2O2/c1-13(2)19(23-20(24)17-11-9-14(3)10-12-17)21(25)22-18-8-6-7-15(4)16(18)5/h6-13,19H,1-5H3,(H,22,25)(H,23,24)
InChIKeyJAUCRIUAWHGPRF-UHFFFAOYSA-N
XLogP4.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51148319
N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134019283
N-(2,3-dimethylphenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 166070234
N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 112763269
3-(diethylsulfamoyl)-N-[(2R)-1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2085095
N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 112789190
4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 76879382
3-methyl-N-[3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3919452
4-chloro-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 74292353
N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 2709764
4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 8714295
methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate
CID 944009

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 4797784) is N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C(=O)Nc2cccc(C)c2C)C(C)C)cc1.
What is the InChIKey of N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is JAUCRIUAWHGPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-13(2)19(23-20(24)17-11-9-14(3)10-12-17)21(25)22-18-8-6-7-15(4)16(18)5/h6-13,19H,1-5H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 338.45 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 4797784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).