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

C27H29Cl2N3O4 — CID 11214717

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-oxo-1H-pyridin-4-yl)piperidin-4-yl]methyl]benzamide (PubChem CID 11214717) has the molecular formula C27H29Cl2N3O4 and a molecular weight of 530.45 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-oxo-1H-pyridin-4-yl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-oxo-1H-pyridin-4-yl)piperidin-4-yl]methyl]benzamide
• PubChem CID: 11214717
• Molecular Formula: C27H29Cl2N3O4
• Molecular Weight: 530.45 g/mol
• Exact Mass: 529.15
• IUPAC Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-oxo-1H-pyridin-4-yl)piperidin-4-yl]methyl]benzamide
• SMILES: COc1ccc(C(=O)NCC2CCN(c3cc[nH]c(=O)c3)CC2)cc1OCCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H29Cl2N3O4/c1-35-24-5-3-20(14-25(24)36-13-9-19-2-4-21(28)15-23(19)29)27(34)31-17-18-7-11-32(12-8-18)22-6-10-30-26(33)16-22/h2-6,10,14-16,18H,7-9,11-13,17H2,1H3,(H,30,33)(H,31,34)
• InChIKey: NMPHCWABBPGNJU-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
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-oxo-1H-pyridin-4-yl)piperidin-4-yl]methyl]benzamide?

The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-oxo-1H-pyridin-4-yl)piperidin-4-yl]methyl]benzamide (CID 11214717) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-oxo-1H-pyridin-4-yl)piperidin-4-yl]methyl]benzamide.

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

The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-oxo-1H-pyridin-4-yl)piperidin-4-yl]methyl]benzamide is COc1ccc(C(=O)NCC2CCN(c3cc[nH]c(=O)c3)CC2)cc1OCCc1ccc(Cl)cc1Cl.

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

The InChIKey is NMPHCWABBPGNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4/c1-35-24-5-3-20(14-25(24)36-13-9-19-2-4-21(28)15-23(19)29)27(34)31-17-18-7-11-32(12-8-18)22-6-10-30-26(33)16-22/h2-6,10,14-16,18H,7-9,11-13,17H2,1H3,(H,30,33)(H,31,34).

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(2-oxo-1H-pyridin-4-yl)piperidin-4-yl]methyl]benzamide has a molecular weight of 530.45 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 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-oxo-1H-pyridin-4-yl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11214717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).