6-(N-ethyl-3-hexoxy-4-propan-2-ylanilino)pyridine-3-carboxylic acid

C23H32N2O3 — CID 53318572

IUPAC6-(N-ethyl-3-hexoxy-4-propan-2-ylanilino)pyridine-3-carboxylic acid
SMILESCCCCCCOc1cc(N(CC)c2ccc(C(=O)O)cn2)ccc1C(C)C
InChIInChI=1S/C23H32N2O3/c1-5-7-8-9-14-28-21-15-19(11-12-20(21)17(3)4)25(6-2)22-13-10-18(16-24-22)23(26)27/h10-13,15-17H,5-9,14H2,1-4H3,(H,26,27)
InChIKeyHEAMJYJLLJSPHL-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.02
Rot. Bonds11

About 6-(N-ethyl-3-hexoxy-4-propan-2-ylanilino)pyridine-3-carboxylic acid

6-(N-ethyl-3-hexoxy-4-propan-2-ylanilino)pyridine-3-carboxylic acid (PubChem CID 53318572) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 6-(N-ethyl-3-hexoxy-4-propan-2-ylanilino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(N-ethyl-3-hexoxy-4-propan-2-ylanilino)pyridine-3-carboxylic acid
PubChem CID53318572
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name6-(N-ethyl-3-hexoxy-4-propan-2-ylanilino)pyridine-3-carboxylic acid
SMILESCCCCCCOc1cc(N(CC)c2ccc(C(=O)O)cn2)ccc1C(C)C
InChIInChI=1S/C23H32N2O3/c1-5-7-8-9-14-28-21-15-19(11-12-20(21)17(3)4)25(6-2)22-13-10-18(16-24-22)23(26)27/h10-13,15-17H,5-9,14H2,1-4H3,(H,26,27)
InChIKeyHEAMJYJLLJSPHL-UHFFFAOYSA-N
XLogP6.02
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(N-ethyl-3-hexoxy-4-propan-2-ylanilino)pyridine-3-carboxylic acid?
The IUPAC name of 6-(N-ethyl-3-hexoxy-4-propan-2-ylanilino)pyridine-3-carboxylic acid (CID 53318572) is 6-(N-ethyl-3-hexoxy-4-propan-2-ylanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(N-ethyl-3-hexoxy-4-propan-2-ylanilino)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(N-ethyl-3-hexoxy-4-propan-2-ylanilino)pyridine-3-carboxylic acid is CCCCCCOc1cc(N(CC)c2ccc(C(=O)O)cn2)ccc1C(C)C.
What is the InChIKey of 6-(N-ethyl-3-hexoxy-4-propan-2-ylanilino)pyridine-3-carboxylic acid?
The InChIKey is HEAMJYJLLJSPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-5-7-8-9-14-28-21-15-19(11-12-20(21)17(3)4)25(6-2)22-13-10-18(16-24-22)23(26)27/h10-13,15-17H,5-9,14H2,1-4H3,(H,26,27).
What are the key properties of 6-(N-ethyl-3-hexoxy-4-propan-2-ylanilino)pyridine-3-carboxylic acid?
6-(N-ethyl-3-hexoxy-4-propan-2-ylanilino)pyridine-3-carboxylic acid has a molecular weight of 384.52 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-ethyl-3-hexoxy-4-propan-2-ylanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 53318572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).