N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

C21H23ClN4O2 — CID 25339429

About N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (PubChem CID 25339429) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
• PubChem CID: 25339429
• Molecular Formula: C21H23ClN4O2
• Molecular Weight: 398.89 g/mol
• Exact Mass: 398.15
• IUPAC Name: N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1nc2ccccc2[nH]1
• InChI: InChI=1S/C21H23ClN4O2/c1-13(2)19(26-20(27)14-7-9-15(22)10-8-14)21(28)23-12-11-18-24-16-5-3-4-6-17(16)25-18/h3-10,13,19H,11-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)/t19-/m0/s1
• InChIKey: VDOKAMRJJCTSCK-IBGZPJMESA-N
• XLogP: 3.33
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.89
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?

The IUPAC name of N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (CID 25339429) is N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.

What is the SMILES notation for N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?

The canonical SMILES for N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1nc2ccccc2[nH]1.

What is the InChIKey of N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?

The InChIKey is VDOKAMRJJCTSCK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-13(2)19(26-20(27)14-7-9-15(22)10-8-14)21(28)23-12-11-18-24-16-5-3-4-6-17(16)25-18/h3-10,13,19H,11-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)/t19-/m0/s1.

What are the key properties of N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?

N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide has a molecular weight of 398.89 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 25339429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).