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

C28H31Cl2N3O3 — CID 11398411

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide (PubChem CID 11398411) 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-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
• PubChem CID: 11398411
• 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-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
• SMILES: COc1ccc(C(=O)NCC2CCN(Cc3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H31Cl2N3O3/c1-35-26-5-3-23(16-27(26)36-15-10-22-2-4-24(29)17-25(22)30)28(34)32-18-20-8-13-33(14-9-20)19-21-6-11-31-12-7-21/h2-7,11-12,16-17,20H,8-10,13-15,18-19H2,1H3,(H,32,34)
• InChIKey: DFOLWHGZUDJOTI-UHFFFAOYSA-N
• XLogP: 5.66
• 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	5.66
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-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide?

The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide (CID 11398411) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide.

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

The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide is COc1ccc(C(=O)NCC2CCN(Cc3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.

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

The InChIKey is DFOLWHGZUDJOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O3/c1-35-26-5-3-23(16-27(26)36-15-10-22-2-4-24(29)17-25(22)30)28(34)32-18-20-8-13-33(14-9-20)19-21-6-11-31-12-7-21/h2-7,11-12,16-17,20H,8-10,13-15,18-19H2,1H3,(H,32,34).

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 528.48 g/mol, XLogP of 5.66, 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-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11398411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).