2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid

C16H20N2O3 — CID 117099651

IUPAC2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid
SMILESC=CCCN1C(=O)CCc2cc(N(C)CC(=O)O)ccc21
InChIInChI=1S/C16H20N2O3/c1-3-4-9-18-14-7-6-13(17(2)11-16(20)21)10-12(14)5-8-15(18)19/h3,6-7,10H,1,4-5,8-9,11H2,2H3,(H,20,21)
InChIKeyXPJWZFOHMHPNBG-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.06
Rot. Bonds6

About 2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid

2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid (PubChem CID 117099651) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid
PubChem CID117099651
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid
SMILESC=CCCN1C(=O)CCc2cc(N(C)CC(=O)O)ccc21
InChIInChI=1S/C16H20N2O3/c1-3-4-9-18-14-7-6-13(17(2)11-16(20)21)10-12(14)5-8-15(18)19/h3,6-7,10H,1,4-5,8-9,11H2,2H3,(H,20,21)
InChIKeyXPJWZFOHMHPNBG-UHFFFAOYSA-N
XLogP2.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid
CID 117099630
2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid
CID 117099647
2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid
CID 117099633
3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid
CID 117099680
2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid
CID 117099864
3-[[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid
CID 117099675
6-[ethyl(methyl)amino]-1-methyl-3,4-dihydroquinolin-2-one
CID 115259298
methyl 2-[methyl-(1-methyl-2,3-dihydroindol-5-yl)amino]acetate
CID 82538053
3-[methyl-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)carbamoyl]amino]propanoic acid
CID 122088702
6-[3-chloropropyl(methyl)amino]-1-methyl-3,4-dihydroquinolin-2-one
CID 115215508
6-(methylamino)-1-(3-oxobutyl)-3,4-dihydroquinolin-2-one
CID 115235513
methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid
CID 123878031

Frequently Asked Questions

What is the IUPAC name of 2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid (CID 117099651) is 2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid is C=CCCN1C(=O)CCc2cc(N(C)CC(=O)O)ccc21.
What is the InChIKey of 2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid?
The InChIKey is XPJWZFOHMHPNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-4-9-18-14-7-6-13(17(2)11-16(20)21)10-12(14)5-8-15(18)19/h3,6-7,10H,1,4-5,8-9,11H2,2H3,(H,20,21).
What are the key properties of 2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid?
2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid has a molecular weight of 288.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid is sourced from PubChem (CID 117099651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).