3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid

C15H19N3O3 — CID 62826763

IUPAC3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid
SMILESCCN(CC(=O)Nc1ccccc1C#N)C(C)CC(=O)O
InChIInChI=1S/C15H19N3O3/c1-3-18(11(2)8-15(20)21)10-14(19)17-13-7-5-4-6-12(13)9-16/h4-7,11H,3,8,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyXSGKJLANXUBXIX-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.68
Rot. Bonds7

About 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid

3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid (PubChem CID 62826763) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid
PubChem CID62826763
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid
SMILESCCN(CC(=O)Nc1ccccc1C#N)C(C)CC(=O)O
InChIInChI=1S/C15H19N3O3/c1-3-18(11(2)8-15(20)21)10-14(19)17-13-7-5-4-6-12(13)9-16/h4-7,11H,3,8,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyXSGKJLANXUBXIX-UHFFFAOYSA-N
XLogP1.68
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid?
The IUPAC name of 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid (CID 62826763) is 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid.
What is the SMILES notation for 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid?
The canonical SMILES for 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid is CCN(CC(=O)Nc1ccccc1C#N)C(C)CC(=O)O.
What is the InChIKey of 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid?
The InChIKey is XSGKJLANXUBXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-18(11(2)8-15(20)21)10-14(19)17-13-7-5-4-6-12(13)9-16/h4-7,11H,3,8,10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid?
3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid is sourced from PubChem (CID 62826763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).