1-benzyl-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea

C29H36N6O3 — CID 46001699

About 1-benzyl-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea

1-benzyl-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea (PubChem CID 46001699) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
• PubChem CID: 46001699
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: 1-benzyl-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
• SMILES: COc1cccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccccc4)C(=O)NC(C)(C)C)CC3)nn2)c1
• InChI: InChI=1S/C29H36N6O3/c1-29(2,3)30-28(37)35(20-22-9-6-5-7-10-22)21-27(36)34-17-15-33(16-18-34)26-14-13-25(31-32-26)23-11-8-12-24(19-23)38-4/h5-14,19H,15-18,20-21H2,1-4H3,(H,30,37)
• InChIKey: IJKLDBTXKSRZHK-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?

The IUPAC name of 1-benzyl-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea (CID 46001699) is 1-benzyl-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea.

What is the SMILES notation for 1-benzyl-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?

The canonical SMILES for 1-benzyl-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea is COc1cccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccccc4)C(=O)NC(C)(C)C)CC3)nn2)c1.

What is the InChIKey of 1-benzyl-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?

The InChIKey is IJKLDBTXKSRZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-29(2,3)30-28(37)35(20-22-9-6-5-7-10-22)21-27(36)34-17-15-33(16-18-34)26-14-13-25(31-32-26)23-11-8-12-24(19-23)38-4/h5-14,19H,15-18,20-21H2,1-4H3,(H,30,37).

What are the key properties of 1-benzyl-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?

1-benzyl-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea has a molecular weight of 516.65 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 46001699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).