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

C22H27N3O3 — CID 134019283

IUPACN-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCC(=O)Nc1cccc(NC(=O)C(NC(=O)c2cccc(C)c2)C(C)C)c1C
InChIInChI=1S/C22H27N3O3/c1-13(2)20(25-21(27)17-9-6-8-14(3)12-17)22(28)24-19-11-7-10-18(15(19)4)23-16(5)26/h6-13,20H,1-5H3,(H,23,26)(H,24,28)(H,25,27)
InChIKeyOZIRMXLMXRJBIK-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.65
Rot. Bonds6

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

N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 134019283) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID134019283
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCC(=O)Nc1cccc(NC(=O)C(NC(=O)c2cccc(C)c2)C(C)C)c1C
InChIInChI=1S/C22H27N3O3/c1-13(2)20(25-21(27)17-9-6-8-14(3)12-17)22(28)24-19-11-7-10-18(15(19)4)23-16(5)26/h6-13,20H,1-5H3,(H,23,26)(H,24,28)(H,25,27)
InChIKeyOZIRMXLMXRJBIK-UHFFFAOYSA-N
XLogP3.65
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51148319
N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55335504
N-[1-(2,5-dibromoanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55611381
N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 78856876
N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4797784
3-methyl-N-[3-methyl-1-[2-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 120828073
N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 42021580
N-[(2R)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 39964519
N-[1-[(3-amino-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119997662
3-methyl-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2082289
3-methyl-N-[3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3919452
2-methyl-4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]benzoic acid
CID 119240343

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 134019283) is N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is CC(=O)Nc1cccc(NC(=O)C(NC(=O)c2cccc(C)c2)C(C)C)c1C.
What is the InChIKey of N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is OZIRMXLMXRJBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-13(2)20(25-21(27)17-9-6-8-14(3)12-17)22(28)24-19-11-7-10-18(15(19)4)23-16(5)26/h6-13,20H,1-5H3,(H,23,26)(H,24,28)(H,25,27).
What are the key properties of N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 381.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 134019283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).