N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide

C35H34N4O5 — CID 23433313

About N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide

N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide (PubChem CID 23433313) has the molecular formula C35H34N4O5 and a molecular weight of 590.68 g/mol. Its IUPAC name is N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide
• PubChem CID: 23433313
• Molecular Formula: C35H34N4O5
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.25
• IUPAC Name: N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide
• SMILES: CCOc1cc(C2=NN(C(=O)c3ccc(NC(=O)c4cccc(NC(=O)c5ccc(C)cc5)c4)cc3)CCC2)ccc1OC
• InChI: InChI=1S/C35H34N4O5/c1-4-44-32-22-26(16-19-31(32)43-3)30-9-6-20-39(38-30)35(42)25-14-17-28(18-15-25)36-34(41)27-7-5-8-29(21-27)37-33(40)24-12-10-23(2)11-13-24/h5,7-8,10-19,21-22H,4,6,9,20H2,1-3H3,(H,36,41)(H,37,40)
• InChIKey: QPDYBXLBMOSZNG-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide?

The IUPAC name of N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide (CID 23433313) is N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide.

What is the SMILES notation for N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide?

The canonical SMILES for N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide is CCOc1cc(C2=NN(C(=O)c3ccc(NC(=O)c4cccc(NC(=O)c5ccc(C)cc5)c4)cc3)CCC2)ccc1OC.

What is the InChIKey of N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide?

The InChIKey is QPDYBXLBMOSZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O5/c1-4-44-32-22-26(16-19-31(32)43-3)30-9-6-20-39(38-30)35(42)25-14-17-28(18-15-25)36-34(41)27-7-5-8-29(21-27)37-33(40)24-12-10-23(2)11-13-24/h5,7-8,10-19,21-22H,4,6,9,20H2,1-3H3,(H,36,41)(H,37,40).

What are the key properties of N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide?

N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide has a molecular weight of 590.68 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide is sourced from PubChem (CID 23433313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).