6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid

C23H27F3N2O4 — CID 154891873

IUPAC6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CCC(O)(CC=C)CNC(=O)c1cc(C)nc2ccc(CC)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O2.C2HF3O2/c1-5-10-21(25,11-6-2)14-22-20(24)18-12-15(4)23-19-9-8-16(7-3)13-17(18)19;3-2(4,5)1(6)7/h5-6,8-9,12-13,25H,1-2,7,10-11,14H2,3-4H3,(H,22,24);(H,6,7)
InChIKeyHTHONXYQUJMQPX-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.35
Rot. Bonds8

About 6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid

6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154891873) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154891873
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CCC(O)(CC=C)CNC(=O)c1cc(C)nc2ccc(CC)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O2.C2HF3O2/c1-5-10-21(25,11-6-2)14-22-20(24)18-12-15(4)23-19-9-8-16(7-3)13-17(18)19;3-2(4,5)1(6)7/h5-6,8-9,12-13,25H,1-2,7,10-11,14H2,3-4H3,(H,22,24);(H,6,7)
InChIKeyHTHONXYQUJMQPX-UHFFFAOYSA-N
XLogP4.35
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-ethyl-2-methyl-N-[2-(1,2,4-triazol-4-yl)ethyl]quinoline-4-carboxamide
CID 70768616
N-(3-amino-2,2-difluoropropyl)-2-methylquinoline-4-carboxamide
CID 114383383
6-amino-N-ethyl-2-methylquinoline-4-carboxamide
CID 110489395
N-[3-(cyclohexylamino)-3-oxopropyl]-6-ethyl-2-methylquinoline-4-carboxamide
CID 70726114
6-hydroxy-N-(2-hydroxy-2-phenylpropyl)-2-methylquinoline-4-carboxamide
CID 171676328
N-(2-hydroxy-2-prop-2-enylpent-4-enyl)benzamide
CID 23007822
N-ethyl-2-methyl-6-propan-2-ylquinoline-4-carboxamide
CID 53016185
N-hydroxy-2-methyl-6-(trifluoromethyl)quinoline-4-carboxamide
CID 82574503
6-ethyl-N-[2-hydroxy-1-(thian-4-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 70732226
2,6-dimethyl-N-[2-(prop-2-enylcarbamoyl)phenyl]quinoline-4-carboxamide
CID 134008567
N-hydroxy-2-methyl-6-(trifluoromethoxy)quinoline-4-carboxamide
CID 82574511
(6-ethyl-2-methylquinolin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 70740250

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid (CID 154891873) is 6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid is C=CCC(O)(CC=C)CNC(=O)c1cc(C)nc2ccc(CC)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HTHONXYQUJMQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.C2HF3O2/c1-5-10-21(25,11-6-2)14-22-20(24)18-12-15(4)23-19-9-8-16(7-3)13-17(18)19;3-2(4,5)1(6)7/h5-6,8-9,12-13,25H,1-2,7,10-11,14H2,3-4H3,(H,22,24);(H,6,7).
What are the key properties of 6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 452.47 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-2-methylquinoline-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).