2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide

C21H27ClN4O3 — CID 110079431

About 2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide

2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide (PubChem CID 110079431) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide
• PubChem CID: 110079431
• Molecular Formula: C21H27ClN4O3
• Molecular Weight: 418.93 g/mol
• Exact Mass: 418.18
• IUPAC Name: 2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide
• SMILES: Cn1cc(CCC(=O)N2CCCC(COc3cccc(Cl)c3)(CC(N)=O)C2)cn1
• InChI: InChI=1S/C21H27ClN4O3/c1-25-13-16(12-24-25)6-7-20(28)26-9-3-8-21(14-26,11-19(23)27)15-29-18-5-2-4-17(22)10-18/h2,4-5,10,12-13H,3,6-9,11,14-15H2,1H3,(H2,23,27)
• InChIKey: QKXSPOYUSRYWKG-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.93
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide?

The IUPAC name of 2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide (CID 110079431) is 2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide.

What is the SMILES notation for 2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide?

The canonical SMILES for 2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide is Cn1cc(CCC(=O)N2CCCC(COc3cccc(Cl)c3)(CC(N)=O)C2)cn1.

What is the InChIKey of 2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide?

The InChIKey is QKXSPOYUSRYWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-25-13-16(12-24-25)6-7-20(28)26-9-3-8-21(14-26,11-19(23)27)15-29-18-5-2-4-17(22)10-18/h2,4-5,10,12-13H,3,6-9,11,14-15H2,1H3,(H2,23,27).

What are the key properties of 2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide?

2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide has a molecular weight of 418.93 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 110079431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).