6-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid

C22H28N2O3 — CID 53325142

IUPAC6-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(C(C)C)c(OCC=C(C)C)c1)c1ccc(C(=O)O)cn1
InChIInChI=1S/C22H28N2O3/c1-6-24(21-10-7-17(14-23-21)22(25)26)18-8-9-19(16(4)5)20(13-18)27-12-11-15(2)3/h7-11,13-14,16H,6,12H2,1-5H3,(H,25,26)
InChIKeyZFMKKDMGOUQPSI-UHFFFAOYSA-N
MW368.48 g/mol
LogP5.41
Rot. Bonds8

About 6-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid

6-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid (PubChem CID 53325142) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 6-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid
PubChem CID53325142
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name6-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(C(C)C)c(OCC=C(C)C)c1)c1ccc(C(=O)O)cn1
InChIInChI=1S/C22H28N2O3/c1-6-24(21-10-7-17(14-23-21)22(25)26)18-8-9-19(16(4)5)20(13-18)27-12-11-15(2)3/h7-11,13-14,16H,6,12H2,1-5H3,(H,25,26)
InChIKeyZFMKKDMGOUQPSI-UHFFFAOYSA-N
XLogP5.41
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid (CID 53325142) is 6-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid is CCN(c1ccc(C(C)C)c(OCC=C(C)C)c1)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The InChIKey is ZFMKKDMGOUQPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-6-24(21-10-7-17(14-23-21)22(25)26)18-8-9-19(16(4)5)20(13-18)27-12-11-15(2)3/h7-11,13-14,16H,6,12H2,1-5H3,(H,25,26).
What are the key properties of 6-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
6-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid has a molecular weight of 368.48 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53325142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).