2-[4-[3-tert-butyl-5-[4-(2-ethanimidoyl-4,5-diethoxy-3-fluorophenyl)butanoyl]-2-methoxyphenyl]piperazin-1-yl]acetonitrile

C33H45FN4O4 — CID 89023324

About 2-[4-[3-tert-butyl-5-[4-(2-ethanimidoyl-4,5-diethoxy-3-fluorophenyl)butanoyl]-2-methoxyphenyl]piperazin-1-yl]acetonitrile

2-[4-[3-tert-butyl-5-[4-(2-ethanimidoyl-4,5-diethoxy-3-fluorophenyl)butanoyl]-2-methoxyphenyl]piperazin-1-yl]acetonitrile (PubChem CID 89023324) has the molecular formula C33H45FN4O4 and a molecular weight of 580.75 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-(2-ethanimidoyl-4,5-diethoxy-3-fluorophenyl)butanoyl]-2-methoxyphenyl]piperazin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-(2-ethanimidoyl-4,5-diethoxy-3-fluorophenyl)butanoyl]-2-methoxyphenyl]piperazin-1-yl]acetonitrile
• PubChem CID: 89023324
• Molecular Formula: C33H45FN4O4
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.34
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-(2-ethanimidoyl-4,5-diethoxy-3-fluorophenyl)butanoyl]-2-methoxyphenyl]piperazin-1-yl]acetonitrile
• SMILES: [H]/N=C(\C)c1c(CCCC(=O)c2cc(N3CCN(CC#N)CC3)c(OC)c(C(C)(C)C)c2)cc(OCC)c(OCC)c1F
• InChI: InChI=1S/C33H45FN4O4/c1-8-41-28-21-23(29(22(3)36)30(34)32(28)42-9-2)11-10-12-27(39)24-19-25(33(4,5)6)31(40-7)26(20-24)38-17-15-37(14-13-35)16-18-38/h19-21,36H,8-12,14-18H2,1-7H3/b36-22+
• InChIKey: OXWNRRQDKZYWTA-HPNXWYHWSA-N
• XLogP: 6.17
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[4-(2-ethanimidoyl-4,5-diethoxy-3-fluorophenyl)butanoyl]-2-methoxyphenyl]piperazin-1-yl]acetonitrile?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-(2-ethanimidoyl-4,5-diethoxy-3-fluorophenyl)butanoyl]-2-methoxyphenyl]piperazin-1-yl]acetonitrile (CID 89023324) is 2-[4-[3-tert-butyl-5-[4-(2-ethanimidoyl-4,5-diethoxy-3-fluorophenyl)butanoyl]-2-methoxyphenyl]piperazin-1-yl]acetonitrile.

What is the SMILES notation for 2-[4-[3-tert-butyl-5-[4-(2-ethanimidoyl-4,5-diethoxy-3-fluorophenyl)butanoyl]-2-methoxyphenyl]piperazin-1-yl]acetonitrile?

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-(2-ethanimidoyl-4,5-diethoxy-3-fluorophenyl)butanoyl]-2-methoxyphenyl]piperazin-1-yl]acetonitrile is [H]/N=C(\C)c1c(CCCC(=O)c2cc(N3CCN(CC#N)CC3)c(OC)c(C(C)(C)C)c2)cc(OCC)c(OCC)c1F.

What is the InChIKey of 2-[4-[3-tert-butyl-5-[4-(2-ethanimidoyl-4,5-diethoxy-3-fluorophenyl)butanoyl]-2-methoxyphenyl]piperazin-1-yl]acetonitrile?

The InChIKey is OXWNRRQDKZYWTA-HPNXWYHWSA-N. The full InChI is InChI=1S/C33H45FN4O4/c1-8-41-28-21-23(29(22(3)36)30(34)32(28)42-9-2)11-10-12-27(39)24-19-25(33(4,5)6)31(40-7)26(20-24)38-17-15-37(14-13-35)16-18-38/h19-21,36H,8-12,14-18H2,1-7H3/b36-22+.

What are the key properties of 2-[4-[3-tert-butyl-5-[4-(2-ethanimidoyl-4,5-diethoxy-3-fluorophenyl)butanoyl]-2-methoxyphenyl]piperazin-1-yl]acetonitrile?

2-[4-[3-tert-butyl-5-[4-(2-ethanimidoyl-4,5-diethoxy-3-fluorophenyl)butanoyl]-2-methoxyphenyl]piperazin-1-yl]acetonitrile has a molecular weight of 580.75 g/mol, XLogP of 6.17, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[4-(2-ethanimidoyl-4,5-diethoxy-3-fluorophenyl)butanoyl]-2-methoxyphenyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 89023324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).