2-(4-methylphenyl)-N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]propanamide

C21H27N3O2 — CID 110223449

About 2-(4-methylphenyl)-N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]propanamide

2-(4-methylphenyl)-N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]propanamide (PubChem CID 110223449) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)-N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]propanamide
• PubChem CID: 110223449
• Molecular Formula: C21H27N3O2
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.21
• IUPAC Name: 2-(4-methylphenyl)-N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]propanamide
• SMILES: Cc1ccc(C(C)C(=O)NCCn2nc3c(cc2=O)CCCCC3)cc1
• InChI: InChI=1S/C21H27N3O2/c1-15-8-10-17(11-9-15)16(2)21(26)22-12-13-24-20(25)14-18-6-4-3-5-7-19(18)23-24/h8-11,14,16H,3-7,12-13H2,1-2H3,(H,22,26)
• InChIKey: PDLRZLOCHWJFTF-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]propanamide?

The IUPAC name of 2-(4-methylphenyl)-N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]propanamide (CID 110223449) is 2-(4-methylphenyl)-N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]propanamide.

What is the SMILES notation for 2-(4-methylphenyl)-N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]propanamide?

The canonical SMILES for 2-(4-methylphenyl)-N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]propanamide is Cc1ccc(C(C)C(=O)NCCn2nc3c(cc2=O)CCCCC3)cc1.

What is the InChIKey of 2-(4-methylphenyl)-N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]propanamide?

The InChIKey is PDLRZLOCHWJFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-8-10-17(11-9-15)16(2)21(26)22-12-13-24-20(25)14-18-6-4-3-5-7-19(18)23-24/h8-11,14,16H,3-7,12-13H2,1-2H3,(H,22,26).

What are the key properties of 2-(4-methylphenyl)-N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]propanamide?

2-(4-methylphenyl)-N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]propanamide has a molecular weight of 353.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)-N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]propanamide is sourced from PubChem (CID 110223449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).