3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide

C28H29BrClN3O4 — CID 17376506

About 3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide

3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide (PubChem CID 17376506) has the molecular formula C28H29BrClN3O4 and a molecular weight of 586.91 g/mol. Its IUPAC name is 3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
• PubChem CID: 17376506
• Molecular Formula: C28H29BrClN3O4
• Molecular Weight: 586.91 g/mol
• Exact Mass: 585.10
• IUPAC Name: 3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
• SMILES: CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(OC)c(Br)c4)cc3Cl)CC2)cc1
• InChI: InChI=1S/C28H29BrClN3O4/c1-3-16-37-22-8-4-19(5-9-22)28(35)33-14-12-32(13-15-33)25-10-7-21(18-24(25)30)31-27(34)20-6-11-26(36-2)23(29)17-20/h4-11,17-18H,3,12-16H2,1-2H3,(H,31,34)
• InChIKey: CKQCZTFWXKETRA-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.91
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
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 3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide?

The IUPAC name of 3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide (CID 17376506) is 3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide.

What is the SMILES notation for 3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide?

The canonical SMILES for 3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide is CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(OC)c(Br)c4)cc3Cl)CC2)cc1.

What is the InChIKey of 3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide?

The InChIKey is CKQCZTFWXKETRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClN3O4/c1-3-16-37-22-8-4-19(5-9-22)28(35)33-14-12-32(13-15-33)25-10-7-21(18-24(25)30)31-27(34)20-6-11-26(36-2)23(29)17-20/h4-11,17-18H,3,12-16H2,1-2H3,(H,31,34).

What are the key properties of 3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide?

3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide has a molecular weight of 586.91 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 17376506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).