ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate

C25H35Cl2N3O4 — CID 19854796

About ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate

ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate (PubChem CID 19854796) has the molecular formula C25H35Cl2N3O4 and a molecular weight of 512.48 g/mol. Its IUPAC name is ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate
• PubChem CID: 19854796
• Molecular Formula: C25H35Cl2N3O4
• Molecular Weight: 512.48 g/mol
• Exact Mass: 511.20
• IUPAC Name: ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1cc(CCCOCCCCCCNCC(O)c2cc(Cl)c(N)c(Cl)c2)ccn1
• InChI: InChI=1S/C25H35Cl2N3O4/c1-2-34-25(32)22-14-18(9-11-30-22)8-7-13-33-12-6-4-3-5-10-29-17-23(31)19-15-20(26)24(28)21(27)16-19/h9,11,14-16,23,29,31H,2-8,10,12-13,17,28H2,1H3
• InChIKey: QZFZUXKMKWAAAB-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 106.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate?

The IUPAC name of ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate (CID 19854796) is ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate?

The canonical SMILES for ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate is CCOC(=O)c1cc(CCCOCCCCCCNCC(O)c2cc(Cl)c(N)c(Cl)c2)ccn1.

What is the InChIKey of ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate?

The InChIKey is QZFZUXKMKWAAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35Cl2N3O4/c1-2-34-25(32)22-14-18(9-11-30-22)8-7-13-33-12-6-4-3-5-10-29-17-23(31)19-15-20(26)24(28)21(27)16-19/h9,11,14-16,23,29,31H,2-8,10,12-13,17,28H2,1H3.

What are the key properties of ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate?

ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate has a molecular weight of 512.48 g/mol, XLogP of 4.98, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate is sourced from PubChem (CID 19854796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).