N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-(2-methylbutyl)benzamide

C31H39N5O4 — CID 46002719

About N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-(2-methylbutyl)benzamide

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-(2-methylbutyl)benzamide (PubChem CID 46002719) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-(2-methylbutyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-(2-methylbutyl)benzamide
• PubChem CID: 46002719
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-(2-methylbutyl)benzamide
• SMILES: CCC(C)CN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C31H39N5O4/c1-6-22(2)20-36(31(38)25-10-8-7-9-23(25)3)21-30(37)35-17-15-34(16-18-35)29-14-13-27(32-33-29)26-12-11-24(39-4)19-28(26)40-5/h7-14,19,22H,6,15-18,20-21H2,1-5H3
• InChIKey: DBMXNPXPZBLHMQ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-(2-methylbutyl)benzamide (CID 46002719) is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-(2-methylbutyl)benzamide.

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

The canonical SMILES for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-(2-methylbutyl)benzamide is CCC(C)CN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1ccccc1C.

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

The InChIKey is DBMXNPXPZBLHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-6-22(2)20-36(31(38)25-10-8-7-9-23(25)3)21-30(37)35-17-15-34(16-18-35)29-14-13-27(32-33-29)26-12-11-24(39-4)19-28(26)40-5/h7-14,19,22H,6,15-18,20-21H2,1-5H3.

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

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-(2-methylbutyl)benzamide has a molecular weight of 545.68 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-(2-methylbutyl)benzamide is sourced from PubChem (CID 46002719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).