3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

C30H35Cl2N3O4 — CID 22052419

About 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 22052419) has the molecular formula C30H35Cl2N3O4 and a molecular weight of 572.53 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
• PubChem CID: 22052419
• Molecular Formula: C30H35Cl2N3O4
• Molecular Weight: 572.53 g/mol
• Exact Mass: 571.20
• IUPAC Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
• SMILES: CCOc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1OCC
• InChI: InChI=1S/C30H35Cl2N3O4/c1-3-37-27-17-23(30(36)34-20-21-9-14-35(15-10-21)25-7-12-33-13-8-25)18-28(29(27)38-4-2)39-16-11-22-5-6-24(31)19-26(22)32/h5-8,12-13,17-19,21H,3-4,9-11,14-16,20H2,1-2H3,(H,34,36)
• InChIKey: APMZHDGXRDMALH-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?

The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 22052419) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?

The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is CCOc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1OCC.

What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?

The InChIKey is APMZHDGXRDMALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4/c1-3-37-27-17-23(30(36)34-20-21-9-14-35(15-10-21)25-7-12-33-13-8-25)18-28(29(27)38-4-2)39-16-11-22-5-6-24(31)19-26(22)32/h5-8,12-13,17-19,21H,3-4,9-11,14-16,20H2,1-2H3,(H,34,36).

What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?

3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 572.53 g/mol, XLogP of 6.45, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 22052419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).