3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid

C16H17ClN2O4 — CID 120516814

IUPAC3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C16H17ClN2O4/c1-2-19(9-7-15(21)22)14(20)10-23-13-6-5-12(17)11-4-3-8-18-16(11)13/h3-6,8H,2,7,9-10H2,1H3,(H,21,22)
InChIKeyYDVHMEDXIMYPLC-UHFFFAOYSA-N
MW336.77 g/mol
LogP2.59
Rot. Bonds7

About 3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid

3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid (PubChem CID 120516814) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.77 g/mol. Its IUPAC name is 3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid
PubChem CID120516814
Molecular FormulaC16H17ClN2O4
Molecular Weight336.77 g/mol
Exact Mass336.09
IUPAC Name3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C16H17ClN2O4/c1-2-19(9-7-15(21)22)14(20)10-23-13-6-5-12(17)11-4-3-8-18-16(11)13/h3-6,8H,2,7,9-10H2,1H3,(H,21,22)
InChIKeyYDVHMEDXIMYPLC-UHFFFAOYSA-N
XLogP2.59
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloroquinolin-8-yl) N,N-diethylcarbamate
CID 712597
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
2-(5-chloroquinolin-8-yl)oxy-N-(2-cyanoethyl)-N-methylacetamide
CID 43243799
2-(4-chloronaphthalen-1-yl)oxy-N,N-diethylacetamide
CID 112779036
2-(5-chloroquinolin-8-yl)oxy-N-[2-(ethylamino)ethyl]acetamide
CID 119505408
N-[(4-chlorophenyl)methyl]-2-(5-chloroquinolin-8-yl)oxy-N-methylacetamide
CID 8716397
2-(5-chloroquinolin-8-yl)oxy-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride
CID 119505407
2-(5-chloroquinolin-8-yl)oxyacetic acid;N-(3,4-dichlorophenyl)propanamide
CID 67383874
N-butan-2-yl-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 47104754
2-(5-chloroquinolin-8-yl)oxy-N-(3-ethoxypropyl)acetamide
CID 51172402
2-(5-chloroquinolin-8-yl)oxy-N,N-diethylethanamine
CID 146013303
propan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 19390515

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid (CID 120516814) is 3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)COc1ccc(Cl)c2cccnc12.
What is the InChIKey of 3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid?
The InChIKey is YDVHMEDXIMYPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-2-19(9-7-15(21)22)14(20)10-23-13-6-5-12(17)11-4-3-8-18-16(11)13/h3-6,8H,2,7,9-10H2,1H3,(H,21,22).
What are the key properties of 3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid?
3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid has a molecular weight of 336.77 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chloroquinolin-8-yl)oxyacetyl]-ethylamino]propanoic acid is sourced from PubChem (CID 120516814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).