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

C25H28N2O3 — CID 53323864

IUPAC6-[N-ethyl-3-(2-phenylethoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(C(C)C)c(OCCc2ccccc2)c1)c1ccc(C(=O)O)cn1
InChIInChI=1S/C25H28N2O3/c1-4-27(24-13-10-20(17-26-24)25(28)29)21-11-12-22(18(2)3)23(16-21)30-15-14-19-8-6-5-7-9-19/h5-13,16-18H,4,14-15H2,1-3H3,(H,28,29)
InChIKeyUGFGGMRMQKAECJ-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.68
Rot. Bonds9

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

6-[N-ethyl-3-(2-phenylethoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid (PubChem CID 53323864) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 6-[N-ethyl-3-(2-phenylethoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[N-ethyl-3-(2-phenylethoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid
PubChem CID53323864
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name6-[N-ethyl-3-(2-phenylethoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(C(C)C)c(OCCc2ccccc2)c1)c1ccc(C(=O)O)cn1
InChIInChI=1S/C25H28N2O3/c1-4-27(24-13-10-20(17-26-24)25(28)29)21-11-12-22(18(2)3)23(16-21)30-15-14-19-8-6-5-7-9-19/h5-13,16-18H,4,14-15H2,1-3H3,(H,28,29)
InChIKeyUGFGGMRMQKAECJ-UHFFFAOYSA-N
XLogP5.68
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[N-ethyl-3-(2-phenylethoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[N-ethyl-3-(2-phenylethoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid (CID 53323864) is 6-[N-ethyl-3-(2-phenylethoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[N-ethyl-3-(2-phenylethoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[N-ethyl-3-(2-phenylethoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid is CCN(c1ccc(C(C)C)c(OCCc2ccccc2)c1)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[N-ethyl-3-(2-phenylethoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The InChIKey is UGFGGMRMQKAECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-4-27(24-13-10-20(17-26-24)25(28)29)21-11-12-22(18(2)3)23(16-21)30-15-14-19-8-6-5-7-9-19/h5-13,16-18H,4,14-15H2,1-3H3,(H,28,29).
What are the key properties of 6-[N-ethyl-3-(2-phenylethoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
6-[N-ethyl-3-(2-phenylethoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid has a molecular weight of 404.51 g/mol, XLogP of 5.68, 9 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-phenylethoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53323864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).