N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide

C27H29Cl2N5O3 — CID 46148158

About N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide

N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide (PubChem CID 46148158) has the molecular formula C27H29Cl2N5O3 and a molecular weight of 542.47 g/mol. Its IUPAC name is N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide
• PubChem CID: 46148158
• Molecular Formula: C27H29Cl2N5O3
• Molecular Weight: 542.47 g/mol
• Exact Mass: 541.16
• IUPAC Name: N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide
• SMILES: COc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(-c4ccc(Cl)cc4Cl)nn3)CC2)C(C)C)cc1
• InChI: InChI=1S/C27H29Cl2N5O3/c1-18(2)34(27(36)19-4-7-21(37-3)8-5-19)17-26(35)33-14-12-32(13-15-33)25-11-10-24(30-31-25)22-9-6-20(28)16-23(22)29/h4-11,16,18H,12-15,17H2,1-3H3
• InChIKey: PAXOBYNODLPGAF-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide (CID 46148158) is N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide is COc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(-c4ccc(Cl)cc4Cl)nn3)CC2)C(C)C)cc1.

What is the InChIKey of N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide?

The InChIKey is PAXOBYNODLPGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O3/c1-18(2)34(27(36)19-4-7-21(37-3)8-5-19)17-26(35)33-14-12-32(13-15-33)25-11-10-24(30-31-25)22-9-6-20(28)16-23(22)29/h4-11,16,18H,12-15,17H2,1-3H3.

What are the key properties of N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide?

N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide has a molecular weight of 542.47 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 46148158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).