N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide

C33H33N5O4 — CID 42836548

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide (PubChem CID 42836548) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide
• PubChem CID: 42836548
• Molecular Formula: C33H33N5O4
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.25
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide
• SMILES: CCC(=O)N(CC(=O)N1CCN(c2ccc(-c3ccc(-c4ccccc4)cc3)nn2)CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H33N5O4/c1-2-32(39)38(21-24-8-14-29-30(20-24)42-23-41-29)22-33(40)37-18-16-36(17-19-37)31-15-13-28(34-35-31)27-11-9-26(10-12-27)25-6-4-3-5-7-25/h3-15,20H,2,16-19,21-23H2,1H3
• InChIKey: MLSYXNUOHRKSCO-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	4.63
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-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide (CID 42836548) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide is CCC(=O)N(CC(=O)N1CCN(c2ccc(-c3ccc(-c4ccccc4)cc3)nn2)CC1)Cc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide?

The InChIKey is MLSYXNUOHRKSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-2-32(39)38(21-24-8-14-29-30(20-24)42-23-41-29)22-33(40)37-18-16-36(17-19-37)31-15-13-28(34-35-31)27-11-9-26(10-12-27)25-6-4-3-5-7-25/h3-15,20H,2,16-19,21-23H2,1H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide has a molecular weight of 563.66 g/mol, XLogP of 4.63, 8 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-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide is sourced from PubChem (CID 42836548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).