2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide

C24H31ClN2O2 — CID 9138768

About 2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 9138768) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 9138768
• Molecular Formula: C24H31ClN2O2
• Molecular Weight: 414.98 g/mol
• Exact Mass: 414.21
• IUPAC Name: 2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C24H31ClN2O2/c1-14(2)17-11-9-12-18(15(3)4)22(17)27-24(29)21(16(5)6)26-23(28)19-10-7-8-13-20(19)25/h7-16,21H,1-6H3,(H,26,28)(H,27,29)/t21-/m0/s1
• InChIKey: XKFRJLPDLSUEEI-NRFANRHFSA-N
• XLogP: 5.98
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.98
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 9138768) is 2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C.

What is the InChIKey of 2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is XKFRJLPDLSUEEI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-14(2)17-11-9-12-18(15(3)4)22(17)27-24(29)21(16(5)6)26-23(28)19-10-7-8-13-20(19)25/h7-16,21H,1-6H3,(H,26,28)(H,27,29)/t21-/m0/s1.

What are the key properties of 2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide?

2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 414.98 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 9138768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).