5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C32H40ClN5O4 — CID 4993891

About 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 4993891) has the molecular formula C32H40ClN5O4 and a molecular weight of 594.16 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 4993891
• Molecular Formula: C32H40ClN5O4
• Molecular Weight: 594.16 g/mol
• Exact Mass: 593.28
• IUPAC Name: 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: CCN(CC)CCNC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C32H40ClN5O4/c1-4-36(5-2)17-16-34-32(40)27-22-25(35-31(39)23-42-26-13-10-24(33)11-14-26)12-15-28(27)37-18-20-38(21-19-37)29-8-6-7-9-30(29)41-3/h6-15,22H,4-5,16-21,23H2,1-3H3,(H,34,40)(H,35,39)
• InChIKey: FQIWOGCZVFZOSO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.16
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 4993891) is 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

What is the SMILES notation for 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The canonical SMILES for 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is CCN(CC)CCNC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2)ccc1N1CCN(c2ccccc2OC)CC1.

What is the InChIKey of 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The InChIKey is FQIWOGCZVFZOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN5O4/c1-4-36(5-2)17-16-34-32(40)27-22-25(35-31(39)23-42-26-13-10-24(33)11-14-26)12-15-28(27)37-18-20-38(21-19-37)29-8-6-7-9-30(29)41-3/h6-15,22H,4-5,16-21,23H2,1-3H3,(H,34,40)(H,35,39).

What are the key properties of 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 594.16 g/mol, XLogP of 4.76, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 4993891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).