2-[[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-2-(2-ethoxyethoxy)ethyl]amino]-N-(pyridin-2-ylmethyl)acetamide

C22H27N7O5 — CID 167832973

About 2-[[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-2-(2-ethoxyethoxy)ethyl]amino]-N-(pyridin-2-ylmethyl)acetamide

2-[[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-2-(2-ethoxyethoxy)ethyl]amino]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 167832973) has the molecular formula C22H27N7O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-2-(2-ethoxyethoxy)ethyl]amino]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-2-(2-ethoxyethoxy)ethyl]amino]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 167832973
• Molecular Formula: C22H27N7O5
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.21
• IUPAC Name: 2-[[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-2-(2-ethoxyethoxy)ethyl]amino]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: CCOCCOCC(NCC(=O)NCc1ccccn1)c1nnnn1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N7O5/c1-2-31-9-10-32-14-18(24-13-21(30)25-12-16-5-3-4-8-23-16)22-26-27-28-29(22)17-6-7-19-20(11-17)34-15-33-19/h3-8,11,18,24H,2,9-10,12-15H2,1H3,(H,25,30)
• InChIKey: JOXUQBUSBVMERM-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 134.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-2-(2-ethoxyethoxy)ethyl]amino]-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-2-(2-ethoxyethoxy)ethyl]amino]-N-(pyridin-2-ylmethyl)acetamide (CID 167832973) is 2-[[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-2-(2-ethoxyethoxy)ethyl]amino]-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-2-(2-ethoxyethoxy)ethyl]amino]-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-2-(2-ethoxyethoxy)ethyl]amino]-N-(pyridin-2-ylmethyl)acetamide is CCOCCOCC(NCC(=O)NCc1ccccn1)c1nnnn1-c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-2-(2-ethoxyethoxy)ethyl]amino]-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is JOXUQBUSBVMERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O5/c1-2-31-9-10-32-14-18(24-13-21(30)25-12-16-5-3-4-8-23-16)22-26-27-28-29(22)17-6-7-19-20(11-17)34-15-33-19/h3-8,11,18,24H,2,9-10,12-15H2,1H3,(H,25,30).

What are the key properties of 2-[[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-2-(2-ethoxyethoxy)ethyl]amino]-N-(pyridin-2-ylmethyl)acetamide?

2-[[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-2-(2-ethoxyethoxy)ethyl]amino]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 469.50 g/mol, XLogP of 0.79, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-2-(2-ethoxyethoxy)ethyl]amino]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 167832973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).