N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide

C31H30ClN5O2 — CID 42832331

About N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide

N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide (PubChem CID 42832331) has the molecular formula C31H30ClN5O2 and a molecular weight of 540.07 g/mol. Its IUPAC name is N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 42832331
• Molecular Formula: C31H30ClN5O2
• Molecular Weight: 540.07 g/mol
• Exact Mass: 539.21
• IUPAC Name: N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
• SMILES: Cc1ccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccccc4)C(=O)c4ccc(Cl)cc4)CC3)nn2)cc1
• InChI: InChI=1S/C31H30ClN5O2/c1-23-7-9-25(10-8-23)28-15-16-29(34-33-28)35-17-19-36(20-18-35)30(38)22-37(21-24-5-3-2-4-6-24)31(39)26-11-13-27(32)14-12-26/h2-16H,17-22H2,1H3
• InChIKey: DRLFUKWKFHGJER-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.07
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide?

The IUPAC name of N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide (CID 42832331) is N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide?

The canonical SMILES for N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide is Cc1ccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccccc4)C(=O)c4ccc(Cl)cc4)CC3)nn2)cc1.

What is the InChIKey of N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide?

The InChIKey is DRLFUKWKFHGJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O2/c1-23-7-9-25(10-8-23)28-15-16-29(34-33-28)35-17-19-36(20-18-35)30(38)22-37(21-24-5-3-2-4-6-24)31(39)26-11-13-27(32)14-12-26/h2-16H,17-22H2,1H3.

What are the key properties of N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide?

N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 540.07 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 42832331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).