2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide

C29H37FN6O6 — CID 3174996

About 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide

2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3174996) has the molecular formula C29H37FN6O6 and a molecular weight of 584.65 g/mol. Its IUPAC name is 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 3174996
• Molecular Formula: C29H37FN6O6
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.28
• IUPAC Name: 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
• SMILES: CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C(C(=O)NCC1CCCO1)c1ccc(F)cc1
• InChI: InChI=1S/C29H37FN6O6/c1-4-41-15-6-14-35(27(20-8-11-22(30)12-9-20)29(38)31-18-23-7-5-16-42-23)26(37)19-36-33-28(32-34-36)21-10-13-24(39-2)25(17-21)40-3/h8-13,17,23,27H,4-7,14-16,18-19H2,1-3H3,(H,31,38)
• InChIKey: KDAFWEVEVOUTAR-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3174996) is 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide is CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C(C(=O)NCC1CCCO1)c1ccc(F)cc1.

What is the InChIKey of 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is KDAFWEVEVOUTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O6/c1-4-41-15-6-14-35(27(20-8-11-22(30)12-9-20)29(38)31-18-23-7-5-16-42-23)26(37)19-36-33-28(32-34-36)21-10-13-24(39-2)25(17-21)40-3/h8-13,17,23,27H,4-7,14-16,18-19H2,1-3H3,(H,31,38).

What are the key properties of 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide?

2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 584.65 g/mol, XLogP of 2.79, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(3-ethoxypropyl)amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3174996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).