N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide

C24H33N5O3 — CID 42832812

About N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide

N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide (PubChem CID 42832812) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
• PubChem CID: 42832812
• Molecular Formula: C24H33N5O3
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.26
• IUPAC Name: N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
• SMILES: CCCCN(CC(=O)N1CCCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(C)=O
• InChI: InChI=1S/C24H33N5O3/c1-4-5-12-29(19(2)30)18-24(31)28-14-7-13-27(15-16-28)23-11-10-22(25-26-23)20-8-6-9-21(17-20)32-3/h6,8-11,17H,4-5,7,12-16,18H2,1-3H3
• InChIKey: QKJYZUSSEDRNTB-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide?

The IUPAC name of N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide (CID 42832812) is N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide.

What is the SMILES notation for N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide?

The canonical SMILES for N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide is CCCCN(CC(=O)N1CCCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(C)=O.

What is the InChIKey of N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide?

The InChIKey is QKJYZUSSEDRNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-4-5-12-29(19(2)30)18-24(31)28-14-7-13-27(15-16-28)23-11-10-22(25-26-23)20-8-6-9-21(17-20)32-3/h6,8-11,17H,4-5,7,12-16,18H2,1-3H3.

What are the key properties of N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide?

N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide has a molecular weight of 439.56 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 42832812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).