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

C21H28N2O3 — CID 53322528

IUPAC6-(3-butoxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid
SMILESCCCCOc1cc(N(CC)c2ccc(C(=O)O)cn2)ccc1C(C)C
InChIInChI=1S/C21H28N2O3/c1-5-7-12-26-19-13-17(9-10-18(19)15(3)4)23(6-2)20-11-8-16(14-22-20)21(24)25/h8-11,13-15H,5-7,12H2,1-4H3,(H,24,25)
InChIKeyOXMXBFYUIPKYSJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP5.24
Rot. Bonds9

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

6-(3-butoxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid (PubChem CID 53322528) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 6-(3-butoxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-butoxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid
PubChem CID53322528
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name6-(3-butoxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid
SMILESCCCCOc1cc(N(CC)c2ccc(C(=O)O)cn2)ccc1C(C)C
InChIInChI=1S/C21H28N2O3/c1-5-7-12-26-19-13-17(9-10-18(19)15(3)4)23(6-2)20-11-8-16(14-22-20)21(24)25/h8-11,13-15H,5-7,12H2,1-4H3,(H,24,25)
InChIKeyOXMXBFYUIPKYSJ-UHFFFAOYSA-N
XLogP5.24
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.24
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-(3-butoxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid?
The IUPAC name of 6-(3-butoxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid (CID 53322528) is 6-(3-butoxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3-butoxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(3-butoxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid is CCCCOc1cc(N(CC)c2ccc(C(=O)O)cn2)ccc1C(C)C.
What is the InChIKey of 6-(3-butoxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid?
The InChIKey is OXMXBFYUIPKYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-7-12-26-19-13-17(9-10-18(19)15(3)4)23(6-2)20-11-8-16(14-22-20)21(24)25/h8-11,13-15H,5-7,12H2,1-4H3,(H,24,25).
What are the key properties of 6-(3-butoxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid?
6-(3-butoxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid has a molecular weight of 356.47 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-butoxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 53322528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).