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

C27H29Cl2N3O2 — CID 23396230

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 23396230) has the molecular formula C27H29Cl2N3O2 and a molecular weight of 498.45 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
• PubChem CID: 23396230
• Molecular Formula: C27H29Cl2N3O2
• Molecular Weight: 498.45 g/mol
• Exact Mass: 497.16
• IUPAC Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
• SMILES: Cc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H29Cl2N3O2/c1-19-2-3-22(16-26(19)34-15-10-21-4-5-23(28)17-25(21)29)27(33)31-18-20-8-13-32(14-9-20)24-6-11-30-12-7-24/h2-7,11-12,16-17,20H,8-10,13-15,18H2,1H3,(H,31,33)
• InChIKey: QPHKHBUNEICWPT-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.45
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 23396230) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

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

The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is Cc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.

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

The InChIKey is QPHKHBUNEICWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O2/c1-19-2-3-22(16-26(19)34-15-10-21-4-5-23(28)17-25(21)29)27(33)31-18-20-8-13-32(14-9-20)24-6-11-30-12-7-24/h2-7,11-12,16-17,20H,8-10,13-15,18H2,1H3,(H,31,33).

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 498.45 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 23396230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).