1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea

C29H34N6O6 — CID 46002763

About 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea

1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea (PubChem CID 46002763) has the molecular formula C29H34N6O6 and a molecular weight of 562.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea
• PubChem CID: 46002763
• Molecular Formula: C29H34N6O6
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.25
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea
• SMILES: CCNC(=O)N(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H34N6O6/c1-4-30-29(37)35(17-20-5-9-24-26(15-20)41-19-40-24)18-28(36)34-13-11-33(12-14-34)27-10-8-23(31-32-27)22-7-6-21(38-2)16-25(22)39-3/h5-10,15-16H,4,11-14,17-19H2,1-3H3,(H,30,37)
• InChIKey: VFQDGIFFXKGCTG-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 118.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea (CID 46002763) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea is CCNC(=O)N(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)Cc1ccc2c(c1)OCO2.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea?

The InChIKey is VFQDGIFFXKGCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O6/c1-4-30-29(37)35(17-20-5-9-24-26(15-20)41-19-40-24)18-28(36)34-13-11-33(12-14-34)27-10-8-23(31-32-27)22-7-6-21(38-2)16-25(22)39-3/h5-10,15-16H,4,11-14,17-19H2,1-3H3,(H,30,37).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea?

1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea has a molecular weight of 562.63 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea is sourced from PubChem (CID 46002763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).