1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid

C25H33Cl2N3O6 — CID 158752133

About 1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid

1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid (PubChem CID 158752133) has the molecular formula C25H33Cl2N3O6 and a molecular weight of 542.46 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: 1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid
• PubChem CID: 158752133
• Molecular Formula: C25H33Cl2N3O6
• Molecular Weight: 542.46 g/mol
• Exact Mass: 541.17
• IUPAC Name: 1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid
• SMILES: Nc1c(Cl)cc(C(O)CNCCCCCCOCCc2cccnc2)cc1Cl.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C21H29Cl2N3O2.C4H4O4/c22-18-12-17(13-19(23)21(18)24)20(27)15-26-8-3-1-2-4-10-28-11-7-16-6-5-9-25-14-16;5-3(6)1-2-4(7)8/h5-6,9,12-14,20,26-27H,1-4,7-8,10-11,15,24H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: INPPCHIFKLPWIX-WLHGVMLRSA-N
• XLogP: 4.13
• TPSA: 155.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid?

The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid (CID 158752133) is 1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid.

What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid?

The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid is Nc1c(Cl)cc(C(O)CNCCCCCCOCCc2cccnc2)cc1Cl.O=C(O)/C=C/C(=O)O.

What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid?

The InChIKey is INPPCHIFKLPWIX-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H29Cl2N3O2.C4H4O4/c22-18-12-17(13-19(23)21(18)24)20(27)15-26-8-3-1-2-4-10-28-11-7-16-6-5-9-25-14-16;5-3(6)1-2-4(7)8/h5-6,9,12-14,20,26-27H,1-4,7-8,10-11,15,24H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid?

1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid has a molecular weight of 542.46 g/mol, XLogP of 4.13, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid is sourced from PubChem (CID 158752133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).