N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide

C29H34ClN5O3 — CID 46001932

About N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide

N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide (PubChem CID 46001932) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide
• PubChem CID: 46001932
• Molecular Formula: C29H34ClN5O3
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.24
• IUPAC Name: N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide
• SMILES: COc1cccc(C(=O)N(CCC(C)C)CC(=O)N2CCN(c3ccc(-c4ccccc4Cl)nn3)CC2)c1
• InChI: InChI=1S/C29H34ClN5O3/c1-21(2)13-14-35(29(37)22-7-6-8-23(19-22)38-3)20-28(36)34-17-15-33(16-18-34)27-12-11-26(31-32-27)24-9-4-5-10-25(24)30/h4-12,19,21H,13-18,20H2,1-3H3
• InChIKey: ZIXKEGVFCNUAMM-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide?

The IUPAC name of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide (CID 46001932) is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide.

What is the SMILES notation for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide?

The canonical SMILES for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide is COc1cccc(C(=O)N(CCC(C)C)CC(=O)N2CCN(c3ccc(-c4ccccc4Cl)nn3)CC2)c1.

What is the InChIKey of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide?

The InChIKey is ZIXKEGVFCNUAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-21(2)13-14-35(29(37)22-7-6-8-23(19-22)38-3)20-28(36)34-17-15-33(16-18-34)27-12-11-26(31-32-27)24-9-4-5-10-25(24)30/h4-12,19,21H,13-18,20H2,1-3H3.

What are the key properties of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide?

N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide has a molecular weight of 536.08 g/mol, XLogP of 4.64, 9 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-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 46001932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).