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

C21H26N2O3 — CID 53319895

IUPAC6-[N-ethyl-3-(2-methylprop-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid
SMILESC=C(C)COc1cc(N(CC)c2ccc(C(=O)O)cn2)ccc1C(C)C
InChIInChI=1S/C21H26N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-18(15(4)5)19(11-17)26-13-14(2)3/h7-12,15H,2,6,13H2,1,3-5H3,(H,24,25)
InChIKeyLHTMWLGZSLLTJO-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.02
Rot. Bonds8

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

6-[N-ethyl-3-(2-methylprop-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid (PubChem CID 53319895) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 6-[N-ethyl-3-(2-methylprop-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[N-ethyl-3-(2-methylprop-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid
PubChem CID53319895
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name6-[N-ethyl-3-(2-methylprop-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid
SMILESC=C(C)COc1cc(N(CC)c2ccc(C(=O)O)cn2)ccc1C(C)C
InChIInChI=1S/C21H26N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-18(15(4)5)19(11-17)26-13-14(2)3/h7-12,15H,2,6,13H2,1,3-5H3,(H,24,25)
InChIKeyLHTMWLGZSLLTJO-UHFFFAOYSA-N
XLogP5.02
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.02
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-(2-methylprop-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[N-ethyl-3-(2-methylprop-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid (CID 53319895) is 6-[N-ethyl-3-(2-methylprop-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[N-ethyl-3-(2-methylprop-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[N-ethyl-3-(2-methylprop-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid is C=C(C)COc1cc(N(CC)c2ccc(C(=O)O)cn2)ccc1C(C)C.
What is the InChIKey of 6-[N-ethyl-3-(2-methylprop-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The InChIKey is LHTMWLGZSLLTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-18(15(4)5)19(11-17)26-13-14(2)3/h7-12,15H,2,6,13H2,1,3-5H3,(H,24,25).
What are the key properties of 6-[N-ethyl-3-(2-methylprop-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
6-[N-ethyl-3-(2-methylprop-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 5.02, 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-(2-methylprop-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53319895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).