2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]acetamide

C31H31Cl2N3O4 — CID 44527731

About 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]acetamide

2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]acetamide (PubChem CID 44527731) has the molecular formula C31H31Cl2N3O4 and a molecular weight of 580.51 g/mol. Its IUPAC name is 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
• PubChem CID: 44527731
• Molecular Formula: C31H31Cl2N3O4
• Molecular Weight: 580.51 g/mol
• Exact Mass: 579.17
• IUPAC Name: 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
• SMILES: Cc1cc(OCCCN2CCCCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1
• InChI: InChI=1S/C31H31Cl2N3O4/c1-21-14-26(39-13-5-12-36-10-3-2-4-11-36)7-8-28(21)35-30(37)20-40-29-9-6-24(32)18-27(29)31(38)23-15-22(19-34)16-25(33)17-23/h6-9,14-18H,2-5,10-13,20H2,1H3,(H,35,37)
• InChIKey: IQQPUJLADMWZEV-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]acetamide?

The IUPAC name of 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]acetamide (CID 44527731) is 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]acetamide.

What is the SMILES notation for 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]acetamide?

The canonical SMILES for 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]acetamide is Cc1cc(OCCCN2CCCCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1.

What is the InChIKey of 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]acetamide?

The InChIKey is IQQPUJLADMWZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N3O4/c1-21-14-26(39-13-5-12-36-10-3-2-4-11-36)7-8-28(21)35-30(37)20-40-29-9-6-24(32)18-27(29)31(38)23-15-22(19-34)16-25(33)17-23/h6-9,14-18H,2-5,10-13,20H2,1H3,(H,35,37).

What are the key properties of 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]acetamide?

2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]acetamide has a molecular weight of 580.51 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]acetamide is sourced from PubChem (CID 44527731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).