ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide

C31H40N4O4 — CID 161446366

About ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide

ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 161446366) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide
• PubChem CID: 161446366
• Molecular Formula: C31H40N4O4
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide
• SMILES: CCOC(=O)Cc1cccc(Cn2nc(C)ccc2=O)c1.Cc1ccc(C(=O)NCCN2CCCCC2)cc1
• InChI: InChI=1S/C16H18N2O3.C15H22N2O/c1-3-21-16(20)10-13-5-4-6-14(9-13)11-18-15(19)8-7-12(2)17-18;1-13-5-7-14(8-6-13)15(18)16-9-12-17-10-3-2-4-11-17/h4-9H,3,10-11H2,1-2H3;5-8H,2-4,9-12H2,1H3,(H,16,18)
• InChIKey: VZYDUXNKONRVPC-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide?

The IUPAC name of ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide (CID 161446366) is ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide.

What is the SMILES notation for ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide?

The canonical SMILES for ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide is CCOC(=O)Cc1cccc(Cn2nc(C)ccc2=O)c1.Cc1ccc(C(=O)NCCN2CCCCC2)cc1.

What is the InChIKey of ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide?

The InChIKey is VZYDUXNKONRVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3.C15H22N2O/c1-3-21-16(20)10-13-5-4-6-14(9-13)11-18-15(19)8-7-12(2)17-18;1-13-5-7-14(8-6-13)15(18)16-9-12-17-10-3-2-4-11-17/h4-9H,3,10-11H2,1-2H3;5-8H,2-4,9-12H2,1H3,(H,16,18).

What are the key properties of ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide?

ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 532.69 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 161446366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).