N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide

C29H35ClN4O3 — CID 124980930

About N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide (PubChem CID 124980930) has the molecular formula C29H35ClN4O3 and a molecular weight of 523.08 g/mol. Its IUPAC name is N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
• PubChem CID: 124980930
• Molecular Formula: C29H35ClN4O3
• Molecular Weight: 523.08 g/mol
• Exact Mass: 522.24
• IUPAC Name: N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
• SMILES: CCc1nccn1CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N(C)Cc2ccccc2)C1
• InChI: InChI=1S/C29H35ClN4O3/c1-3-26-31-14-16-33(26)20-28(36)34-15-8-13-29(21-34,22-37-25-12-7-11-24(30)17-25)18-27(35)32(2)19-23-9-5-4-6-10-23/h4-7,9-12,14,16-17H,3,8,13,15,18-22H2,1-2H3/t29-/m0/s1
• InChIKey: MMMHVMHIKQUALJ-LJAQVGFWSA-N
• XLogP: 4.84
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.08
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide?

The IUPAC name of N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide (CID 124980930) is N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide.

What is the SMILES notation for N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide?

The canonical SMILES for N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide is CCc1nccn1CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N(C)Cc2ccccc2)C1.

What is the InChIKey of N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide?

The InChIKey is MMMHVMHIKQUALJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H35ClN4O3/c1-3-26-31-14-16-33(26)20-28(36)34-15-8-13-29(21-34,22-37-25-12-7-11-24(30)17-25)18-27(35)32(2)19-23-9-5-4-6-10-23/h4-7,9-12,14,16-17H,3,8,13,15,18-22H2,1-2H3/t29-/m0/s1.

What are the key properties of N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide?

N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide has a molecular weight of 523.08 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 124980930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).