ethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate

C21H34N2O5 — CID 141436857

IUPACethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate
SMILESCCOC(=O)CCN(C)CCOCCOCCOc1ccc2c(c1)CCCN2
InChIInChI=1S/C21H34N2O5/c1-3-27-21(24)8-10-23(2)11-12-25-13-14-26-15-16-28-19-6-7-20-18(17-19)5-4-9-22-20/h6-7,17,22H,3-5,8-16H2,1-2H3
InChIKeyHIQVWQOAXBAVBQ-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.34
Rot. Bonds14

About ethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate

ethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate (PubChem CID 141436857) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is ethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate
PubChem CID141436857
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Nameethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate
SMILESCCOC(=O)CCN(C)CCOCCOCCOc1ccc2c(c1)CCCN2
InChIInChI=1S/C21H34N2O5/c1-3-27-21(24)8-10-23(2)11-12-25-13-14-26-15-16-28-19-6-7-20-18(17-19)5-4-9-22-20/h6-7,17,22H,3-5,8-16H2,1-2H3
InChIKeyHIQVWQOAXBAVBQ-UHFFFAOYSA-N
XLogP2.34
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate
CID 23003903
1,2,3,4-tetrahydroquinolin-6-yl hexanoate
CID 23036154
ethyl 3-[2-(4-cyanophenoxy)ethyl-methylamino]propanoate
CID 62012609
butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 43267445
7-[2-(3-methoxypropoxy)ethoxy]-1,2,3,4-tetrahydroquinoline
CID 107314042
2-ethoxy-N-ethyl-N-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)ethanamine
CID 55227894
7-butoxy-1,2,3,4-tetrahydroquinoline
CID 107313953
7-[2-(2,2,2-trifluoroethoxy)ethoxy]-1,2,3,4-tetrahydroquinoline
CID 107313941
ethyl 4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanoate
CID 103484935
ethyl N-(1,2,3,4-tetrahydroquinolin-6-ylsulfamoyl)carbamate
CID 114463259
ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
N-methyl-2-propan-2-yloxy-N-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)ethanamine
CID 81056760

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate?
The IUPAC name of ethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate (CID 141436857) is ethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate?
The canonical SMILES for ethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate is CCOC(=O)CCN(C)CCOCCOCCOc1ccc2c(c1)CCCN2.
What is the InChIKey of ethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate?
The InChIKey is HIQVWQOAXBAVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-3-27-21(24)8-10-23(2)11-12-25-13-14-26-15-16-28-19-6-7-20-18(17-19)5-4-9-22-20/h6-7,17,22H,3-5,8-16H2,1-2H3.
What are the key properties of ethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate?
ethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate has a molecular weight of 394.51 g/mol, XLogP of 2.34, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl-[2-[2-[2-(1,2,3,4-tetrahydroquinolin-6-yloxy)ethoxy]ethoxy]ethyl]amino]propanoate is sourced from PubChem (CID 141436857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).