2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide

C32H31Cl2N5O3 — CID 42833983

About 2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide

2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide (PubChem CID 42833983) has the molecular formula C32H31Cl2N5O3 and a molecular weight of 604.54 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide
• PubChem CID: 42833983
• Molecular Formula: C32H31Cl2N5O3
• Molecular Weight: 604.54 g/mol
• Exact Mass: 603.18
• IUPAC Name: 2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide
• SMILES: COc1cccc(-c2ccc(N3CCN(C(=O)CN(CCc4ccccc4)C(=O)c4ccc(Cl)cc4Cl)CC3)nn2)c1
• InChI: InChI=1S/C32H31Cl2N5O3/c1-42-26-9-5-8-24(20-26)29-12-13-30(36-35-29)37-16-18-38(19-17-37)31(40)22-39(15-14-23-6-3-2-4-7-23)32(41)27-11-10-25(33)21-28(27)34/h2-13,20-21H,14-19,22H2,1H3
• InChIKey: ZCAUUOZABCMJOV-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide?

The IUPAC name of 2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide (CID 42833983) is 2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for 2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide is COc1cccc(-c2ccc(N3CCN(C(=O)CN(CCc4ccccc4)C(=O)c4ccc(Cl)cc4Cl)CC3)nn2)c1.

What is the InChIKey of 2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide?

The InChIKey is ZCAUUOZABCMJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N5O3/c1-42-26-9-5-8-24(20-26)29-12-13-30(36-35-29)37-16-18-38(19-17-37)31(40)22-39(15-14-23-6-3-2-4-7-23)32(41)27-11-10-25(33)21-28(27)34/h2-13,20-21H,14-19,22H2,1H3.

What are the key properties of 2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide?

2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide has a molecular weight of 604.54 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 42833983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).