4-(4-ethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

C18H21N3O3 — CID 4749344

IUPAC4-(4-ethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESCCc1ccc(NC(=O)CC(NCc2cccnc2)C(=O)O)cc1
InChIInChI=1S/C18H21N3O3/c1-2-13-5-7-15(8-6-13)21-17(22)10-16(18(23)24)20-12-14-4-3-9-19-11-14/h3-9,11,16,20H,2,10,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyAKZYGFHFBFPCAF-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.22
Rot. Bonds8

About 4-(4-ethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

4-(4-ethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 4749344) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-(4-ethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-ethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID4749344
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-(4-ethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESCCc1ccc(NC(=O)CC(NCc2cccnc2)C(=O)O)cc1
InChIInChI=1S/C18H21N3O3/c1-2-13-5-7-15(8-6-13)21-17(22)10-16(18(23)24)20-12-14-4-3-9-19-11-14/h3-9,11,16,20H,2,10,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyAKZYGFHFBFPCAF-UHFFFAOYSA-N
XLogP2.22
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of 4-(4-ethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (CID 4749344) is 4-(4-ethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(4-ethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(4-ethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is CCc1ccc(NC(=O)CC(NCc2cccnc2)C(=O)O)cc1.
What is the InChIKey of 4-(4-ethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is AKZYGFHFBFPCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-13-5-7-15(8-6-13)21-17(22)10-16(18(23)24)20-12-14-4-3-9-19-11-14/h3-9,11,16,20H,2,10,12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-(4-ethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
4-(4-ethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 4749344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).