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

C29H34N6O5 — CID 46001719

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

1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propylurea (PubChem CID 46001719) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propylurea
• PubChem CID: 46001719
• Molecular Formula: C29H34N6O5
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.26
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propylurea
• SMILES: CCCNC(=O)N(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H34N6O5/c1-3-11-30-29(37)35(18-21-7-9-25-26(16-21)40-20-39-25)19-28(36)34-14-12-33(13-15-34)27-10-8-24(31-32-27)22-5-4-6-23(17-22)38-2/h4-10,16-17H,3,11-15,18-20H2,1-2H3,(H,30,37)
• InChIKey: YOGHERXXLDNJBM-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 109.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propylurea (CID 46001719) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propylurea.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propylurea is CCCNC(=O)N(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)Cc1ccc2c(c1)OCO2.

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

The InChIKey is YOGHERXXLDNJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-3-11-30-29(37)35(18-21-7-9-25-26(16-21)40-20-39-25)19-28(36)34-14-12-33(13-15-34)27-10-8-24(31-32-27)22-5-4-6-23(17-22)38-2/h4-10,16-17H,3,11-15,18-20H2,1-2H3,(H,30,37).

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

1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propylurea has a molecular weight of 546.63 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propylurea is sourced from PubChem (CID 46001719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).