N-butan-2-yl-2,4-dichloro-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide

C33H33Cl2N5O2 — CID 83273253

About N-butan-2-yl-2,4-dichloro-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide

N-butan-2-yl-2,4-dichloro-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide (PubChem CID 83273253) has the molecular formula C33H33Cl2N5O2 and a molecular weight of 602.57 g/mol. Its IUPAC name is N-butan-2-yl-2,4-dichloro-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2,4-dichloro-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide
• PubChem CID: 83273253
• Molecular Formula: C33H33Cl2N5O2
• Molecular Weight: 602.57 g/mol
• Exact Mass: 601.20
• IUPAC Name: N-butan-2-yl-2,4-dichloro-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide
• SMILES: CCC(C)N(CC(=O)N1CCN(c2ccc(-c3ccc(-c4ccccc4)cc3)nn2)CC1)C(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H33Cl2N5O2/c1-3-23(2)40(33(42)28-14-13-27(34)21-29(28)35)22-32(41)39-19-17-38(18-20-39)31-16-15-30(36-37-31)26-11-9-25(10-12-26)24-7-5-4-6-8-24/h4-16,21,23H,3,17-20,22H2,1-2H3
• InChIKey: KTJPWCCTUWZULG-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.57
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-2,4-dichloro-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide (CID 83273253) is N-butan-2-yl-2,4-dichloro-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide.

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

The canonical SMILES for N-butan-2-yl-2,4-dichloro-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide is CCC(C)N(CC(=O)N1CCN(c2ccc(-c3ccc(-c4ccccc4)cc3)nn2)CC1)C(=O)c1ccc(Cl)cc1Cl.

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

The InChIKey is KTJPWCCTUWZULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N5O2/c1-3-23(2)40(33(42)28-14-13-27(34)21-29(28)35)22-32(41)39-19-17-38(18-20-39)31-16-15-30(36-37-31)26-11-9-25(10-12-26)24-7-5-4-6-8-24/h4-16,21,23H,3,17-20,22H2,1-2H3.

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

N-butan-2-yl-2,4-dichloro-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 602.57 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2,4-dichloro-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 83273253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).