N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide

C32H30ClN5O4 — CID 46001881

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide (PubChem CID 46001881) has the molecular formula C32H30ClN5O4 and a molecular weight of 584.08 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
• PubChem CID: 46001881
• Molecular Formula: C32H30ClN5O4
• Molecular Weight: 584.08 g/mol
• Exact Mass: 583.20
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(-c4ccccc4Cl)nn3)CC2)Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C32H30ClN5O4/c1-22-6-9-24(10-7-22)32(40)38(19-23-8-12-28-29(18-23)42-21-41-28)20-31(39)37-16-14-36(15-17-37)30-13-11-27(34-35-30)25-4-2-3-5-26(25)33/h2-13,18H,14-17,19-21H2,1H3
• InChIKey: NDCYAWRCQQOJPX-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.08
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide (CID 46001881) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(-c4ccccc4Cl)nn3)CC2)Cc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide?

The InChIKey is NDCYAWRCQQOJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5O4/c1-22-6-9-24(10-7-22)32(40)38(19-23-8-12-28-29(18-23)42-21-41-28)20-31(39)37-16-14-36(15-17-37)30-13-11-27(34-35-30)25-4-2-3-5-26(25)33/h2-13,18H,14-17,19-21H2,1H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide has a molecular weight of 584.08 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 46001881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).