3-[2-(4-chloro-N-ethyl-2-fluoroanilino)ethyl-methylamino]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one

C29H40ClFN4O5 — CID 90377275

About 3-[2-(4-chloro-N-ethyl-2-fluoroanilino)ethyl-methylamino]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one

3-[2-(4-chloro-N-ethyl-2-fluoroanilino)ethyl-methylamino]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one (PubChem CID 90377275) has the molecular formula C29H40ClFN4O5 and a molecular weight of 579.11 g/mol. Its IUPAC name is 3-[2-(4-chloro-N-ethyl-2-fluoroanilino)ethyl-methylamino]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[2-(4-chloro-N-ethyl-2-fluoroanilino)ethyl-methylamino]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one
• PubChem CID: 90377275
• Molecular Formula: C29H40ClFN4O5
• Molecular Weight: 579.11 g/mol
• Exact Mass: 578.27
• IUPAC Name: 3-[2-(4-chloro-N-ethyl-2-fluoroanilino)ethyl-methylamino]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one
• SMILES: CCN(CCN(C)CCC(=O)N1CCC(Oc2ccc([N+](=O)[O-])c(OCC(C)C)c2)CC1)c1ccc(Cl)cc1F
• InChI: InChI=1S/C29H40ClFN4O5/c1-5-33(26-8-6-22(30)18-25(26)31)17-16-32(4)13-12-29(36)34-14-10-23(11-15-34)40-24-7-9-27(35(37)38)28(19-24)39-20-21(2)3/h6-9,18-19,21,23H,5,10-17,20H2,1-4H3
• InChIKey: ZMFGKTBWLPBJDY-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 88.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.11
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-N-ethyl-2-fluoroanilino)ethyl-methylamino]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[2-(4-chloro-N-ethyl-2-fluoroanilino)ethyl-methylamino]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one (CID 90377275) is 3-[2-(4-chloro-N-ethyl-2-fluoroanilino)ethyl-methylamino]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[2-(4-chloro-N-ethyl-2-fluoroanilino)ethyl-methylamino]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[2-(4-chloro-N-ethyl-2-fluoroanilino)ethyl-methylamino]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one is CCN(CCN(C)CCC(=O)N1CCC(Oc2ccc([N+](=O)[O-])c(OCC(C)C)c2)CC1)c1ccc(Cl)cc1F.

What is the InChIKey of 3-[2-(4-chloro-N-ethyl-2-fluoroanilino)ethyl-methylamino]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?

The InChIKey is ZMFGKTBWLPBJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClFN4O5/c1-5-33(26-8-6-22(30)18-25(26)31)17-16-32(4)13-12-29(36)34-14-10-23(11-15-34)40-24-7-9-27(35(37)38)28(19-24)39-20-21(2)3/h6-9,18-19,21,23H,5,10-17,20H2,1-4H3.

What are the key properties of 3-[2-(4-chloro-N-ethyl-2-fluoroanilino)ethyl-methylamino]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?

3-[2-(4-chloro-N-ethyl-2-fluoroanilino)ethyl-methylamino]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one has a molecular weight of 579.11 g/mol, XLogP of 5.64, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chloro-N-ethyl-2-fluoroanilino)ethyl-methylamino]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90377275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).