2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid

C25H35Cl2N3O4 — CID 19854811

About 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid

2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid (PubChem CID 19854811) has the molecular formula C25H35Cl2N3O4 and a molecular weight of 512.48 g/mol. Its IUPAC name is 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid
• PubChem CID: 19854811
• Molecular Formula: C25H35Cl2N3O4
• Molecular Weight: 512.48 g/mol
• Exact Mass: 511.20
• IUPAC Name: 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid
• SMILES: Cc1ncc(CCCOCCCCCCNCC(O)c2cc(Cl)c(N)c(Cl)c2)cc1CC(=O)O
• InChI: InChI=1S/C25H35Cl2N3O4/c1-17-19(14-24(32)33)11-18(15-30-17)7-6-10-34-9-5-3-2-4-8-29-16-23(31)20-12-21(26)25(28)22(27)13-20/h11-13,15,23,29,31H,2-10,14,16,28H2,1H3,(H,32,33)
• InChIKey: ORVMGBVYOIUQIN-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 117.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid?

The IUPAC name of 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid (CID 19854811) is 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid is Cc1ncc(CCCOCCCCCCNCC(O)c2cc(Cl)c(N)c(Cl)c2)cc1CC(=O)O.

What is the InChIKey of 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid?

The InChIKey is ORVMGBVYOIUQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35Cl2N3O4/c1-17-19(14-24(32)33)11-18(15-30-17)7-6-10-34-9-5-3-2-4-8-29-16-23(31)20-12-21(26)25(28)22(27)13-20/h11-13,15,23,29,31H,2-10,14,16,28H2,1H3,(H,32,33).

What are the key properties of 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid?

2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 512.48 g/mol, XLogP of 4.74, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 19854811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).