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

C27H30ClN5O4 — CID 42831848

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

4-chloro-N-(2-methoxyethyl)-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide (PubChem CID 42831848) has the molecular formula C27H30ClN5O4 and a molecular weight of 524.02 g/mol. Its IUPAC name is 4-chloro-N-(2-methoxyethyl)-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-(2-methoxyethyl)-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 42831848
• Molecular Formula: C27H30ClN5O4
• Molecular Weight: 524.02 g/mol
• Exact Mass: 523.20
• IUPAC Name: 4-chloro-N-(2-methoxyethyl)-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
• SMILES: COCCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H30ClN5O4/c1-36-18-17-33(27(35)21-3-7-22(28)8-4-21)19-26(34)32-15-13-31(14-16-32)25-12-11-24(29-30-25)20-5-9-23(37-2)10-6-20/h3-12H,13-19H2,1-2H3
• InChIKey: RPHDEOOKXJPRNX-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.02
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-(2-methoxyethyl)-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide (CID 42831848) is 4-chloro-N-(2-methoxyethyl)-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for 4-chloro-N-(2-methoxyethyl)-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide is COCCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)c1ccc(Cl)cc1.

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

The InChIKey is RPHDEOOKXJPRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4/c1-36-18-17-33(27(35)21-3-7-22(28)8-4-21)19-26(34)32-15-13-31(14-16-32)25-12-11-24(29-30-25)20-5-9-23(37-2)10-6-20/h3-12H,13-19H2,1-2H3.

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

4-chloro-N-(2-methoxyethyl)-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 524.02 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(2-methoxyethyl)-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 42831848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).