2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide

C36H41Cl2N5O5 — CID 44529474

About 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide

2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide (PubChem CID 44529474) has the molecular formula C36H41Cl2N5O5 and a molecular weight of 694.66 g/mol. Its IUPAC name is 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide
• PubChem CID: 44529474
• Molecular Formula: C36H41Cl2N5O5
• Molecular Weight: 694.66 g/mol
• Exact Mass: 693.25
• IUPAC Name: 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide
• SMILES: Cc1cc(OCCCN2CCN(CCN3CCOCC3)CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1
• InChI: InChI=1S/C36H41Cl2N5O5/c1-26-19-31(47-16-2-7-41-8-10-42(11-9-41)12-13-43-14-17-46-18-15-43)4-5-33(26)40-35(44)25-48-34-6-3-29(37)23-32(34)36(45)28-20-27(24-39)21-30(38)22-28/h3-6,19-23H,2,7-18,25H2,1H3,(H,40,44)
• InChIKey: UYAHGNZWZUQOLN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 107.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide?

The IUPAC name of 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide (CID 44529474) is 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide.

What is the SMILES notation for 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide?

The canonical SMILES for 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide is Cc1cc(OCCCN2CCN(CCN3CCOCC3)CC2)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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide?

The InChIKey is UYAHGNZWZUQOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41Cl2N5O5/c1-26-19-31(47-16-2-7-41-8-10-42(11-9-41)12-13-43-14-17-46-18-15-43)4-5-33(26)40-35(44)25-48-34-6-3-29(37)23-32(34)36(45)28-20-27(24-39)21-30(38)22-28/h3-6,19-23H,2,7-18,25H2,1H3,(H,40,44).

What are the key properties of 2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide?

2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide has a molecular weight of 694.66 g/mol, XLogP of 5.14, 14 rotatable bonds, 1 hydrogen bond donors, and 9 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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide is sourced from PubChem (CID 44529474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).