3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

C28H31Cl2N3O3 — CID 22052325

About 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 22052325) has the molecular formula C28H31Cl2N3O3 and a molecular weight of 528.48 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
• PubChem CID: 22052325
• Molecular Formula: C28H31Cl2N3O3
• Molecular Weight: 528.48 g/mol
• Exact Mass: 527.17
• IUPAC Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
• SMILES: CCOc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H31Cl2N3O3/c1-2-35-26-6-4-22(17-27(26)36-16-11-21-3-5-23(29)18-25(21)30)28(34)32-19-20-9-14-33(15-10-20)24-7-12-31-13-8-24/h3-8,12-13,17-18,20H,2,9-11,14-16,19H2,1H3,(H,32,34)
• InChIKey: ZXKUYRLODOJGJS-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?

The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 22052325) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?

The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is CCOc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?

The InChIKey is ZXKUYRLODOJGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O3/c1-2-35-26-6-4-22(17-27(26)36-16-11-21-3-5-23(29)18-25(21)30)28(34)32-19-20-9-14-33(15-10-20)24-7-12-31-13-8-24/h3-8,12-13,17-18,20H,2,9-11,14-16,19H2,1H3,(H,32,34).

What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?

3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 528.48 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 22052325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).