1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C14H24N2O4 — CID 79478817

IUPAC1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESNCCOCC(=O)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C14H24N2O4/c15-7-8-20-9-13(17)16-11-4-2-1-3-10(11)5-6-12(16)14(18)19/h10-12H,1-9,15H2,(H,18,19)
InChIKeyHSCYZVLXYIKHTG-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.60
Rot. Bonds5

About 1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 79478817) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID79478817
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESNCCOCC(=O)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C14H24N2O4/c15-7-8-20-9-13(17)16-11-4-2-1-3-10(11)5-6-12(16)14(18)19/h10-12H,1-9,15H2,(H,18,19)
InChIKeyHSCYZVLXYIKHTG-UHFFFAOYSA-N
XLogP0.60
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 61278166
CID 61278166
CID 73898205
CID 73898205
CID 22344453
CID 22344453
CID 60023865
CID 60023865
CID 67917941
CID 67917941
CID 70480852
CID 70480852
CID 91295359
CID 91295359
CID 140360609
CID 140360609
CID 140422515
CID 140422515
CID 140454987
CID 140454987
CID 140461997
CID 140461997
CID 142084106
CID 142084106

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 79478817) is 1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is NCCOCC(=O)N1C(C(=O)O)CCC2CCCCC21.
What is the InChIKey of 1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is HSCYZVLXYIKHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c15-7-8-20-9-13(17)16-11-4-2-1-3-10(11)5-6-12(16)14(18)19/h10-12H,1-9,15H2,(H,18,19).
What are the key properties of 1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 79478817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).