4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid

C42H58N6O6 — CID 158732352

IUPAC4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(C(C)C)c(OCCN(C)C)c1)c1ccncc1C(=O)O.CCN(c1ccc(C(C)C)c(OCCN(C)C)c1)c1ccncc1C(=O)O
InChIInChI=1S/2C21H29N3O3/c2*1-6-24(19-9-10-22-14-18(19)21(25)26)16-7-8-17(15(2)3)20(13-16)27-12-11-23(4)5/h2*7-10,13-15H,6,11-12H2,1-5H3,(H,25,26)
InChIKeyILGDFAGHYSJNLA-UHFFFAOYSA-N
MW742.96 g/mol
LogP8.00
Rot. Bonds18

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

4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid (PubChem CID 158732352) has the molecular formula C42H58N6O6 and a molecular weight of 742.96 g/mol. Its IUPAC name is 4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid
PubChem CID158732352
Molecular FormulaC42H58N6O6
Molecular Weight742.96 g/mol
Exact Mass742.44
IUPAC Name4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(C(C)C)c(OCCN(C)C)c1)c1ccncc1C(=O)O.CCN(c1ccc(C(C)C)c(OCCN(C)C)c1)c1ccncc1C(=O)O
InChIInChI=1S/2C21H29N3O3/c2*1-6-24(19-9-10-22-14-18(19)21(25)26)16-7-8-17(15(2)3)20(13-16)27-12-11-23(4)5/h2*7-10,13-15H,6,11-12H2,1-5H3,(H,25,26)
InChIKeyILGDFAGHYSJNLA-UHFFFAOYSA-N
XLogP8.00
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.96
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid (CID 158732352) is 4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid is CCN(c1ccc(C(C)C)c(OCCN(C)C)c1)c1ccncc1C(=O)O.CCN(c1ccc(C(C)C)c(OCCN(C)C)c1)c1ccncc1C(=O)O.
What is the InChIKey of 4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The InChIKey is ILGDFAGHYSJNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H29N3O3/c2*1-6-24(19-9-10-22-14-18(19)21(25)26)16-7-8-17(15(2)3)20(13-16)27-12-11-23(4)5/h2*7-10,13-15H,6,11-12H2,1-5H3,(H,25,26).
What are the key properties of 4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid has a molecular weight of 742.96 g/mol, XLogP of 8.00, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 158732352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).