5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide

C28H32ClN5O3 — CID 1064627

About 5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide

5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide (PubChem CID 1064627) has the molecular formula C28H32ClN5O3 and a molecular weight of 522.05 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide
• PubChem CID: 1064627
• Molecular Formula: C28H32ClN5O3
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.22
• IUPAC Name: 5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2C(=O)NC(C)C)CC1
• InChI: InChI=1S/C28H32ClN5O3/c1-19(2)30-27(35)23-18-22(32-28(36)31-21-10-8-20(29)9-11-21)12-13-24(23)33-14-16-34(17-15-33)25-6-4-5-7-26(25)37-3/h4-13,18-19H,14-17H2,1-3H3,(H,30,35)(H2,31,32,36)
• InChIKey: PRIAXSMFXIFSPE-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide?

The IUPAC name of 5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide (CID 1064627) is 5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide?

The canonical SMILES for 5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2C(=O)NC(C)C)CC1.

What is the InChIKey of 5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide?

The InChIKey is PRIAXSMFXIFSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O3/c1-19(2)30-27(35)23-18-22(32-28(36)31-21-10-8-20(29)9-11-21)12-13-24(23)33-14-16-34(17-15-33)25-6-4-5-7-26(25)37-3/h4-13,18-19H,14-17H2,1-3H3,(H,30,35)(H2,31,32,36).

What are the key properties of 5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide?

5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 522.05 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 1064627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).