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

C21H28N2O3 — CID 118736690

IUPAC6-[N-ethyl-4-(2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(OCC(C)C)c(C(C)C)c1)c1ccc([11C](=O)O)cn1
InChIInChI=1S/C21H28N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-19(26-13-14(2)3)18(11-17)15(4)5/h7-12,14-15H,6,13H2,1-5H3,(H,24,25)/i21-1
InChIKeyQNFFQLHRCGJHHN-GJQNQZCXSA-N
MW355.47 g/mol
LogP5.10
Rot. Bonds8

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

6-[N-ethyl-4-(2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid (PubChem CID 118736690) has the molecular formula C21H28N2O3 and a molecular weight of 355.47 g/mol. Its IUPAC name is 6-[N-ethyl-4-(2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[N-ethyl-4-(2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid
PubChem CID118736690
Molecular FormulaC21H28N2O3
Molecular Weight355.47 g/mol
Exact Mass355.22
IUPAC Name6-[N-ethyl-4-(2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(OCC(C)C)c(C(C)C)c1)c1ccc([11C](=O)O)cn1
InChIInChI=1S/C21H28N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-19(26-13-14(2)3)18(11-17)15(4)5/h7-12,14-15H,6,13H2,1-5H3,(H,24,25)/i21-1
InChIKeyQNFFQLHRCGJHHN-GJQNQZCXSA-N
XLogP5.10
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[N-ethyl-4-(2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[N-ethyl-4-(2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid (CID 118736690) is 6-[N-ethyl-4-(2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[N-ethyl-4-(2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[N-ethyl-4-(2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid is CCN(c1ccc(OCC(C)C)c(C(C)C)c1)c1ccc([11C](=O)O)cn1.
What is the InChIKey of 6-[N-ethyl-4-(2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid?
The InChIKey is QNFFQLHRCGJHHN-GJQNQZCXSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-19(26-13-14(2)3)18(11-17)15(4)5/h7-12,14-15H,6,13H2,1-5H3,(H,24,25)/i21-1.
What are the key properties of 6-[N-ethyl-4-(2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid?
6-[N-ethyl-4-(2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid has a molecular weight of 355.47 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-ethyl-4-(2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118736690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).