(6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate

C21H29F3N2O4 — CID 141123933

IUPAC(6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
SMILESCCOC(=O)CCCCCOC(=O)N1c2ccc(C(F)(F)F)cc2CCC1(N)CC
InChIInChI=1S/C21H29F3N2O4/c1-3-20(25)12-11-15-14-16(21(22,23)24)9-10-17(15)26(20)19(28)30-13-7-5-6-8-18(27)29-4-2/h9-10,14H,3-8,11-13,25H2,1-2H3
InChIKeyXDWPRVJAIJGJSP-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.78
Rot. Bonds8

About (6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate

(6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate (PubChem CID 141123933) has the molecular formula C21H29F3N2O4 and a molecular weight of 430.47 g/mol. Its IUPAC name is (6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Name(6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
PubChem CID141123933
Molecular FormulaC21H29F3N2O4
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Name(6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
SMILESCCOC(=O)CCCCCOC(=O)N1c2ccc(C(F)(F)F)cc2CCC1(N)CC
InChIInChI=1S/C21H29F3N2O4/c1-3-20(25)12-11-15-14-16(21(22,23)24)9-10-17(15)26(20)19(28)30-13-7-5-6-8-18(27)29-4-2/h9-10,14H,3-8,11-13,25H2,1-2H3
InChIKeyXDWPRVJAIJGJSP-UHFFFAOYSA-N
XLogP4.78
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate 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

4-(2-amino-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carbonyl)oxybutanoic acid
CID 141198411
6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid
CID 141123917
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 154450579
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
ethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 154062993
ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146008654
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 87197291
6-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid
CID 150303747
ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate
CID 134008850

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The IUPAC name of (6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate (CID 141123933) is (6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate.
What is the SMILES notation for (6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The canonical SMILES for (6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate is CCOC(=O)CCCCCOC(=O)N1c2ccc(C(F)(F)F)cc2CCC1(N)CC.
What is the InChIKey of (6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The InChIKey is XDWPRVJAIJGJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O4/c1-3-20(25)12-11-15-14-16(21(22,23)24)9-10-17(15)26(20)19(28)30-13-7-5-6-8-18(27)29-4-2/h9-10,14H,3-8,11-13,25H2,1-2H3.
What are the key properties of (6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
(6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate has a molecular weight of 430.47 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 141123933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).