2-(4-bromophenoxy)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide

C28H29BrClN3O3 — CID 17099124

About 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide

2-(4-bromophenoxy)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 17099124) has the molecular formula C28H29BrClN3O3 and a molecular weight of 570.92 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide
• PubChem CID: 17099124
• Molecular Formula: C28H29BrClN3O3
• Molecular Weight: 570.92 g/mol
• Exact Mass: 569.11
• IUPAC Name: 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide
• SMILES: Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(Br)cc3)cc2Cl)CC1
• InChI: InChI=1S/C28H29BrClN3O3/c1-19-6-4-5-7-23(19)26(34)33-16-14-32(15-17-33)25-13-10-21(18-24(25)30)31-27(35)28(2,3)36-22-11-8-20(29)9-12-22/h4-13,18H,14-17H2,1-3H3,(H,31,35)
• InChIKey: QUKCHSITIDCSRR-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.92
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-bromophenoxy)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide (CID 17099124) is 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(Br)cc3)cc2Cl)CC1.

What is the InChIKey of 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide?

The InChIKey is QUKCHSITIDCSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClN3O3/c1-19-6-4-5-7-23(19)26(34)33-16-14-32(15-17-33)25-13-10-21(18-24(25)30)31-27(35)28(2,3)36-22-11-8-20(29)9-12-22/h4-13,18H,14-17H2,1-3H3,(H,31,35).

What are the key properties of 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide?

2-(4-bromophenoxy)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 570.92 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 17099124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).