4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide

C21H25ClN2O2 — CID 8714295

IUPAC4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C21H25ClN2O2/c1-13(2)12-19(24-20(25)16-8-10-17(22)11-9-16)21(26)23-18-7-5-6-14(3)15(18)4/h5-11,13,19H,12H2,1-4H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyYFEMMNUVVFBTDK-IBGZPJMESA-N
MW372.90 g/mol
LogP4.74
Rot. Bonds6

About 4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide

4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 8714295) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide
PubChem CID8714295
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C21H25ClN2O2/c1-13(2)12-19(24-20(25)16-8-10-17(22)11-9-16)21(26)23-18-7-5-6-14(3)15(18)4/h5-11,13,19H,12H2,1-4H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyYFEMMNUVVFBTDK-IBGZPJMESA-N
XLogP4.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-[(2R)-1-(2-ethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 8839518
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CID 40701331
4-chloro-N-[(2R)-1-(3-fluoroanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 9412555
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CID 944657
N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4797784
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4-chloro-N-[(2R)-4-methyl-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentan-2-yl]benzamide
CID 9300609
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4-chloro-N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]benzamide
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2-methyl-N-[(2S)-4-methyl-1-(2-methylsulfanylanilino)-1-oxopentan-2-yl]benzamide
CID 41013790
4-chloro-N-[4-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide (CID 8714295) is 4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide is Cc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)c1C.
What is the InChIKey of 4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is YFEMMNUVVFBTDK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-13(2)12-19(24-20(25)16-8-10-17(22)11-9-16)21(26)23-18-7-5-6-14(3)15(18)4/h5-11,13,19H,12H2,1-4H3,(H,23,26)(H,24,25)/t19-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide?
4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 372.90 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 8714295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).