4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide

C24H23ClN2O2 — CID 2551732

IUPAC4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H23ClN2O2/c1-16(2)22(27-23(28)19-8-12-20(25)13-9-19)24(29)26-21-14-10-18(11-15-21)17-6-4-3-5-7-17/h3-16,22H,1-2H3,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyDEAOSZXONHTLIQ-QFIPXVFZSA-N
MW406.91 g/mol
LogP5.40
Rot. Bonds6

About 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide

4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide (PubChem CID 2551732) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
PubChem CID2551732
Molecular FormulaC24H23ClN2O2
Molecular Weight406.91 g/mol
Exact Mass406.14
IUPAC Name4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H23ClN2O2/c1-16(2)22(27-23(28)19-8-12-20(25)13-9-19)24(29)26-21-14-10-18(11-15-21)17-6-4-3-5-7-17/h3-16,22H,1-2H3,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyDEAOSZXONHTLIQ-QFIPXVFZSA-N
XLogP5.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 74292353
(2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59150889
4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46521295
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-hydroxybenzamide
CID 102165998
4-chloro-N-[1-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24601515
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
N-[(2R)-1-anilino-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 40701331
4-chloro-N-[(2S)-3-methyl-1-(3-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 24536254
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7709575
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 18774967
(2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 91555645
4-chloro-N-[(2S)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]benzamide
CID 7321021

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide (CID 2551732) is 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide?
The InChIKey is DEAOSZXONHTLIQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23ClN2O2/c1-16(2)22(27-23(28)19-8-12-20(25)13-9-19)24(29)26-21-14-10-18(11-15-21)17-6-4-3-5-7-17/h3-16,22H,1-2H3,(H,26,29)(H,27,28)/t22-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide?
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide has a molecular weight of 406.91 g/mol, XLogP of 5.40, 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)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide is sourced from PubChem (CID 2551732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).