2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol

C24H22N4O4 — CID 137307329

About 2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol

2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol (PubChem CID 137307329) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol
• PubChem CID: 137307329
• Molecular Formula: C24H22N4O4
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.16
• IUPAC Name: 2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol
• SMILES: COc1ccc(-c2cc(-c3cccc4c3OCO4)cc(NCCc3cnc[nH]3)n2)c(O)c1
• InChI: InChI=1S/C24H22N4O4/c1-30-17-5-6-19(21(29)11-17)20-9-15(18-3-2-4-22-24(18)32-14-31-22)10-23(28-20)26-8-7-16-12-25-13-27-16/h2-6,9-13,29H,7-8,14H2,1H3,(H,25,27)(H,26,28)
• InChIKey: KUBAUEVFCUNSEL-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 101.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol?

The IUPAC name of 2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol (CID 137307329) is 2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol?

The canonical SMILES for 2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol is COc1ccc(-c2cc(-c3cccc4c3OCO4)cc(NCCc3cnc[nH]3)n2)c(O)c1.

What is the InChIKey of 2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol?

The InChIKey is KUBAUEVFCUNSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-30-17-5-6-19(21(29)11-17)20-9-15(18-3-2-4-22-24(18)32-14-31-22)10-23(28-20)26-8-7-16-12-25-13-27-16/h2-6,9-13,29H,7-8,14H2,1H3,(H,25,27)(H,26,28).

What are the key properties of 2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol?

2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol has a molecular weight of 430.46 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol is sourced from PubChem (CID 137307329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).