3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide

C28H31Cl2N3O3 — CID 11466687

About 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide (PubChem CID 11466687) 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-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide
• PubChem CID: 11466687
• Molecular Formula: C28H31Cl2N3O3
• Molecular Weight: 528.48 g/mol
• Exact Mass: 527.17
• IUPAC Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide
• SMILES: COc1ccc(C(=O)NCC2CCN(c3ccnc(C)c3)CC2)cc1OCCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H31Cl2N3O3/c1-19-15-24(7-11-31-19)33-12-8-20(9-13-33)18-32-28(34)22-4-6-26(35-2)27(16-22)36-14-10-21-3-5-23(29)17-25(21)30/h3-7,11,15-17,20H,8-10,12-14,18H2,1-2H3,(H,32,34)
• InChIKey: ACFHSVNVQHUVJC-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	5.97
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-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide?

The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide (CID 11466687) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide.

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

The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide is COc1ccc(C(=O)NCC2CCN(c3ccnc(C)c3)CC2)cc1OCCc1ccc(Cl)cc1Cl.

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

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

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 528.48 g/mol, XLogP of 5.97, 9 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-methoxy-N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11466687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).