5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide

C31H36ClN5O4 — CID 1064583

About 5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide

5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 1064583) has the molecular formula C31H36ClN5O4 and a molecular weight of 578.11 g/mol. Its IUPAC name is 5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 1064583
• Molecular Formula: C31H36ClN5O4
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.25
• IUPAC Name: 5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)NCCN2CCOCC2)CC1
• InChI: InChI=1S/C31H36ClN5O4/c1-40-29-5-3-2-4-28(29)37-16-14-36(15-17-37)27-11-10-25(34-30(38)23-6-8-24(32)9-7-23)22-26(27)31(39)33-12-13-35-18-20-41-21-19-35/h2-11,22H,12-21H2,1H3,(H,33,39)(H,34,38)
• InChIKey: LIRRQVOHXCJSMR-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	3.99
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-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide (CID 1064583) is 5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide.

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

The canonical SMILES for 5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)NCCN2CCOCC2)CC1.

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

The InChIKey is LIRRQVOHXCJSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O4/c1-40-29-5-3-2-4-28(29)37-16-14-36(15-17-37)27-11-10-25(34-30(38)23-6-8-24(32)9-7-23)22-26(27)31(39)33-12-13-35-18-20-41-21-19-35/h2-11,22H,12-21H2,1H3,(H,33,39)(H,34,38).

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

5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 578.11 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 1064583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).