4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide

C31H36ClN3O4 — CID 21169593

About 4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide

4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 21169593) has the molecular formula C31H36ClN3O4 and a molecular weight of 550.10 g/mol. Its IUPAC name is 4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
• PubChem CID: 21169593
• Molecular Formula: C31H36ClN3O4
• Molecular Weight: 550.10 g/mol
• Exact Mass: 549.24
• IUPAC Name: 4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
• SMILES: CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(OCCC)cc4)CC3)c(Cl)c2)cc1
• InChI: InChI=1S/C31H36ClN3O4/c1-3-5-21-39-27-11-6-23(7-12-27)30(36)33-25-10-15-29(28(32)22-25)34-16-18-35(19-17-34)31(37)24-8-13-26(14-9-24)38-20-4-2/h6-15,22H,3-5,16-21H2,1-2H3,(H,33,36)
• InChIKey: SWJQWLPAKYNUHH-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.10
LogP ≤ 5	6.52
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide?

The IUPAC name of 4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide (CID 21169593) is 4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide.

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

The canonical SMILES for 4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide is CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(OCCC)cc4)CC3)c(Cl)c2)cc1.

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

The InChIKey is SWJQWLPAKYNUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O4/c1-3-5-21-39-27-11-6-23(7-12-27)30(36)33-25-10-15-29(28(32)22-25)34-16-18-35(19-17-34)31(37)24-8-13-26(14-9-24)38-20-4-2/h6-15,22H,3-5,16-21H2,1-2H3,(H,33,36).

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

4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 550.10 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 21169593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).