2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid

C22H21N3O2 — CID 70328156

IUPAC2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid
SMILESCCCCc1ccc(-c2nc3ccccc3c(NCC(=O)O)c2C#N)cc1
InChIInChI=1S/C22H21N3O2/c1-2-3-6-15-9-11-16(12-10-15)21-18(13-23)22(24-14-20(26)27)17-7-4-5-8-19(17)25-21/h4-5,7-12H,2-3,6,14H2,1H3,(H,24,25)(H,26,27)
InChIKeyGDLCEOKLCVCUGH-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.61
Rot. Bonds7

About 2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid

2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid (PubChem CID 70328156) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid
PubChem CID70328156
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid
SMILESCCCCc1ccc(-c2nc3ccccc3c(NCC(=O)O)c2C#N)cc1
InChIInChI=1S/C22H21N3O2/c1-2-3-6-15-9-11-16(12-10-15)21-18(13-23)22(24-14-20(26)27)17-7-4-5-8-19(17)25-21/h4-5,7-12H,2-3,6,14H2,1H3,(H,24,25)(H,26,27)
InChIKeyGDLCEOKLCVCUGH-UHFFFAOYSA-N
XLogP4.61
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid?
The IUPAC name of 2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid (CID 70328156) is 2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid is CCCCc1ccc(-c2nc3ccccc3c(NCC(=O)O)c2C#N)cc1.
What is the InChIKey of 2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid?
The InChIKey is GDLCEOKLCVCUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-2-3-6-15-9-11-16(12-10-15)21-18(13-23)22(24-14-20(26)27)17-7-4-5-8-19(17)25-21/h4-5,7-12H,2-3,6,14H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid?
2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid has a molecular weight of 359.43 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid is sourced from PubChem (CID 70328156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).