2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid

C16H17N3O2 — CID 79814524

IUPAC2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(Nc1cc(C#N)c2ccccc2n1)C(=O)O
InChIInChI=1S/C16H17N3O2/c1-3-16(4-2,15(20)21)19-14-9-11(10-17)12-7-5-6-8-13(12)18-14/h5-9H,3-4H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLHGBCIGDHHAACG-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.16
Rot. Bonds5

About 2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid

2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid (PubChem CID 79814524) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid
PubChem CID79814524
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(Nc1cc(C#N)c2ccccc2n1)C(=O)O
InChIInChI=1S/C16H17N3O2/c1-3-16(4-2,15(20)21)19-14-9-11(10-17)12-7-5-6-8-13(12)18-14/h5-9H,3-4H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLHGBCIGDHHAACG-UHFFFAOYSA-N
XLogP3.16
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid (CID 79814524) is 2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid is CCC(CC)(Nc1cc(C#N)c2ccccc2n1)C(=O)O.
What is the InChIKey of 2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid?
The InChIKey is LHGBCIGDHHAACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-3-16(4-2,15(20)21)19-14-9-11(10-17)12-7-5-6-8-13(12)18-14/h5-9H,3-4H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid?
2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79814524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).