4-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide

C35H39N5O3 — CID 46006213

About 4-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide

4-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide (PubChem CID 46006213) has the molecular formula C35H39N5O3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 4-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide
• PubChem CID: 46006213
• Molecular Formula: C35H39N5O3
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.31
• IUPAC Name: 4-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide
• SMILES: COc1ccc(C(=O)N(CCC(C)C)CC(=O)N2CCN(c3ccc(-c4ccc(-c5ccccc5)cc4)nn3)CC2)cc1
• InChI: InChI=1S/C35H39N5O3/c1-26(2)19-20-40(35(42)30-13-15-31(43-3)16-14-30)25-34(41)39-23-21-38(22-24-39)33-18-17-32(36-37-33)29-11-9-28(10-12-29)27-7-5-4-6-8-27/h4-18,26H,19-25H2,1-3H3
• InChIKey: RPDHCWCHHTXHGB-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 4-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide (CID 46006213) is 4-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 4-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 4-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide is COc1ccc(C(=O)N(CCC(C)C)CC(=O)N2CCN(c3ccc(-c4ccc(-c5ccccc5)cc4)nn3)CC2)cc1.

What is the InChIKey of 4-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide?

The InChIKey is RPDHCWCHHTXHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O3/c1-26(2)19-20-40(35(42)30-13-15-31(43-3)16-14-30)25-34(41)39-23-21-38(22-24-39)33-18-17-32(36-37-33)29-11-9-28(10-12-29)27-7-5-4-6-8-27/h4-18,26H,19-25H2,1-3H3.

What are the key properties of 4-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide?

4-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 577.73 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 46006213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).