2-(4-benzylpiperazin-1-yl)-5-[(4-ethylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide

C33H41N5O3 — CID 1063963

About 2-(4-benzylpiperazin-1-yl)-5-[(4-ethylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide

2-(4-benzylpiperazin-1-yl)-5-[(4-ethylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 1063963) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[(4-ethylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazin-1-yl)-5-[(4-ethylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 1063963
• Molecular Formula: C33H41N5O3
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.32
• IUPAC Name: 2-(4-benzylpiperazin-1-yl)-5-[(4-ethylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: CCc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)c(C(=O)NCCN3CCOCC3)c2)cc1
• InChI: InChI=1S/C33H41N5O3/c1-2-26-8-10-28(11-9-26)32(39)35-29-12-13-31(30(24-29)33(40)34-14-15-36-20-22-41-23-21-36)38-18-16-37(17-19-38)25-27-6-4-3-5-7-27/h3-13,24H,2,14-23,25H2,1H3,(H,34,40)(H,35,39)
• InChIKey: FRTBJDZRTXGOPY-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(4-ethylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(4-ethylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 1063963) is 2-(4-benzylpiperazin-1-yl)-5-[(4-ethylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[(4-ethylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[(4-ethylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide is CCc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)c(C(=O)NCCN3CCOCC3)c2)cc1.

What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[(4-ethylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is FRTBJDZRTXGOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-2-26-8-10-28(11-9-26)32(39)35-29-12-13-31(30(24-29)33(40)34-14-15-36-20-22-41-23-21-36)38-18-16-37(17-19-38)25-27-6-4-3-5-7-27/h3-13,24H,2,14-23,25H2,1H3,(H,34,40)(H,35,39).

What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[(4-ethylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide?

2-(4-benzylpiperazin-1-yl)-5-[(4-ethylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 555.72 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazin-1-yl)-5-[(4-ethylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 1063963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).