N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine

C36H42N4O3 — CID 58817980

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine (PubChem CID 58817980) has the molecular formula C36H42N4O3 and a molecular weight of 578.76 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine
• PubChem CID: 58817980
• Molecular Formula: C36H42N4O3
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.33
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine
• SMILES: CCOc1cccc(CN(Cc2ccc3c(c2)OCCO3)Cc2c(N3CCCCC3)nnc(-c3ccccc3C)c2C)c1
• InChI: InChI=1S/C36H42N4O3/c1-4-41-30-13-10-12-28(21-30)23-39(24-29-15-16-33-34(22-29)43-20-19-42-33)25-32-27(3)35(31-14-7-6-11-26(31)2)37-38-36(32)40-17-8-5-9-18-40/h6-7,10-16,21-22H,4-5,8-9,17-20,23-25H2,1-3H3
• InChIKey: KLEVGGFXXOERAU-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 59.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine (CID 58817980) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine is CCOc1cccc(CN(Cc2ccc3c(c2)OCCO3)Cc2c(N3CCCCC3)nnc(-c3ccccc3C)c2C)c1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine?

The InChIKey is KLEVGGFXXOERAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O3/c1-4-41-30-13-10-12-28(21-30)23-39(24-29-15-16-33-34(22-29)43-20-19-42-33)25-32-27(3)35(31-14-7-6-11-26(31)2)37-38-36(32)40-17-8-5-9-18-40/h6-7,10-16,21-22H,4-5,8-9,17-20,23-25H2,1-3H3.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine?

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine has a molecular weight of 578.76 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine is sourced from PubChem (CID 58817980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).