2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

C28H31ClN4O5 — CID 46084256

About 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 46084256) has the molecular formula C28H31ClN4O5 and a molecular weight of 539.03 g/mol. Its IUPAC name is 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
• PubChem CID: 46084256
• Molecular Formula: C28H31ClN4O5
• Molecular Weight: 539.03 g/mol
• Exact Mass: 538.20
• IUPAC Name: 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2cccnc2N2CCN(C(=O)COc3cccc(Cl)c3)CC2)cc1OC
• InChI: InChI=1S/C28H31ClN4O5/c1-36-24-9-8-20(17-25(24)37-2)10-12-31-28(35)23-7-4-11-30-27(23)33-15-13-32(14-16-33)26(34)19-38-22-6-3-5-21(29)18-22/h3-9,11,17-18H,10,12-16,19H2,1-2H3,(H,31,35)
• InChIKey: WUXYJWXXLWULAX-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.03
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?

The IUPAC name of 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide (CID 46084256) is 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide is COc1ccc(CCNC(=O)c2cccnc2N2CCN(C(=O)COc3cccc(Cl)c3)CC2)cc1OC.

What is the InChIKey of 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?

The InChIKey is WUXYJWXXLWULAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O5/c1-36-24-9-8-20(17-25(24)37-2)10-12-31-28(35)23-7-4-11-30-27(23)33-15-13-32(14-16-33)26(34)19-38-22-6-3-5-21(29)18-22/h3-9,11,17-18H,10,12-16,19H2,1-2H3,(H,31,35).

What are the key properties of 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?

2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 539.03 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 46084256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).