3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide

C29H38N4O4 — CID 42678385

About 3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide

3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide (PubChem CID 42678385) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
• PubChem CID: 42678385
• Molecular Formula: C29H38N4O4
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.29
• IUPAC Name: 3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
• SMILES: COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(C(=O)N3CCCCC3)c2)c1
• InChI: InChI=1S/C29H38N4O4/c1-21(2)18-27(34)32-16-14-31(15-17-32)26-11-10-23(20-25(26)29(36)33-12-5-4-6-13-33)30-28(35)22-8-7-9-24(19-22)37-3/h7-11,19-21H,4-6,12-18H2,1-3H3,(H,30,35)
• InChIKey: KISQVSYMWYJESC-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.27
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-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?

The IUPAC name of 3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide (CID 42678385) is 3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide.

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

The canonical SMILES for 3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide is COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(C(=O)N3CCCCC3)c2)c1.

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

The InChIKey is KISQVSYMWYJESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-21(2)18-27(34)32-16-14-31(15-17-32)26-11-10-23(20-25(26)29(36)33-12-5-4-6-13-33)30-28(35)22-8-7-9-24(19-22)37-3/h7-11,19-21H,4-6,12-18H2,1-3H3,(H,30,35).

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

3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide has a molecular weight of 506.65 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 42678385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).