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

C20H23ClN2O2 — CID 112763269

IUPACN-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)Nc2ccc(Cl)cc2C)C(C)C)cc1
InChIInChI=1S/C20H23ClN2O2/c1-12(2)18(23-19(24)15-7-5-13(3)6-8-15)20(25)22-17-10-9-16(21)11-14(17)4/h5-12,18H,1-4H3,(H,22,25)(H,23,24)
InChIKeyPTIZIWLUUFMQSD-UHFFFAOYSA-N
MW358.87 g/mol
LogP4.35
Rot. Bonds5

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

N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 112763269) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID112763269
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC NameN-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)Nc2ccc(Cl)cc2C)C(C)C)cc1
InChIInChI=1S/C20H23ClN2O2/c1-12(2)18(23-19(24)15-7-5-13(3)6-8-15)20(25)22-17-10-9-16(21)11-14(17)4/h5-12,18H,1-4H3,(H,22,25)(H,23,24)
InChIKeyPTIZIWLUUFMQSD-UHFFFAOYSA-N
XLogP4.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55335504
4-chloro-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 74292353
N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55335505
N-(4-chloro-2-methylphenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 166070249
N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4797784
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4266807
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 55915830
methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate
CID 42941650
N-[1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 43009203
N-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 24556551
N-[1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51148391
N-[(2S)-1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138404

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 112763269) is N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C(=O)Nc2ccc(Cl)cc2C)C(C)C)cc1.
What is the InChIKey of N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is PTIZIWLUUFMQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-12(2)18(23-19(24)15-7-5-13(3)6-8-15)20(25)22-17-10-9-16(21)11-14(17)4/h5-12,18H,1-4H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 358.87 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 112763269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).