1-benzyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea

C29H36N6O4 — CID 46000864

About 1-benzyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea

1-benzyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea (PubChem CID 46000864) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-benzyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-benzyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea
• PubChem CID: 46000864
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: 1-benzyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea
• SMILES: COc1ccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccccc4)C(=O)NC(C)C)CC3)nn2)cc1OC
• InChI: InChI=1S/C29H36N6O4/c1-21(2)30-29(37)35(19-22-8-6-5-7-9-22)20-28(36)34-16-14-33(15-17-34)27-13-11-24(31-32-27)23-10-12-25(38-3)26(18-23)39-4/h5-13,18,21H,14-17,19-20H2,1-4H3,(H,30,37)
• InChIKey: YHPZYCPWMVGUMU-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 100.13 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	532.65
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea?

The IUPAC name of 1-benzyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea (CID 46000864) is 1-benzyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-benzyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea?

The canonical SMILES for 1-benzyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea is COc1ccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccccc4)C(=O)NC(C)C)CC3)nn2)cc1OC.

What is the InChIKey of 1-benzyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea?

The InChIKey is YHPZYCPWMVGUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-21(2)30-29(37)35(19-22-8-6-5-7-9-22)20-28(36)34-16-14-33(15-17-34)27-13-11-24(31-32-27)23-10-12-25(38-3)26(18-23)39-4/h5-13,18,21H,14-17,19-20H2,1-4H3,(H,30,37).

What are the key properties of 1-benzyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea?

1-benzyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea has a molecular weight of 532.65 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea is sourced from PubChem (CID 46000864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).