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

C26H34ClN3O3 — CID 17050390

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

3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 17050390) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is 3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
• PubChem CID: 17050390
• Molecular Formula: C26H34ClN3O3
• Molecular Weight: 472.03 g/mol
• Exact Mass: 471.23
• IUPAC Name: 3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
• SMILES: CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)c1
• InChI: InChI=1S/C26H34ClN3O3/c1-4-5-15-33-22-8-6-7-20(17-22)26(32)28-21-9-10-24(23(27)18-21)29-11-13-30(14-12-29)25(31)16-19(2)3/h6-10,17-19H,4-5,11-16H2,1-3H3,(H,28,32)
• InChIKey: SIVGCCKEADINFB-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.03
LogP ≤ 5	5.47
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide (CID 17050390) is 3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide.

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

The canonical SMILES for 3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide is CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)c1.

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

The InChIKey is SIVGCCKEADINFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O3/c1-4-5-15-33-22-8-6-7-20(17-22)26(32)28-21-9-10-24(23(27)18-21)29-11-13-30(14-12-29)25(31)16-19(2)3/h6-10,17-19H,4-5,11-16H2,1-3H3,(H,28,32).

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

3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 472.03 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 17050390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).