N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide

C24H31ClN3O2+ — CID 9183315

About N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide

N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide (PubChem CID 9183315) has the molecular formula C24H31ClN3O2+ and a molecular weight of 428.98 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
• PubChem CID: 9183315
• Molecular Formula: C24H31ClN3O2+
• Molecular Weight: 428.98 g/mol
• Exact Mass: 428.21
• IUPAC Name: N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
• SMILES: CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1
• InChI: InChI=1S/C24H30ClN3O2/c1-18(2)23(26-22(29)16-19-7-4-3-5-8-19)24(30)28-13-11-27(12-14-28)17-20-9-6-10-21(25)15-20/h3-10,15,18,23H,11-14,16-17H2,1-2H3,(H,26,29)/p+1/t23-/m0/s1
• InChIKey: RWXKLYMSTZUYRY-QHCPKHFHSA-O
• XLogP: 1.95
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.98
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?

The IUPAC name of N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide (CID 9183315) is N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1.

What is the InChIKey of N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?

The InChIKey is RWXKLYMSTZUYRY-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H30ClN3O2/c1-18(2)23(26-22(29)16-19-7-4-3-5-8-19)24(30)28-13-11-27(12-14-28)17-20-9-6-10-21(25)15-20/h3-10,15,18,23H,11-14,16-17H2,1-2H3,(H,26,29)/p+1/t23-/m0/s1.

What are the key properties of N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?

N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide has a molecular weight of 428.98 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 9183315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).