(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide

C20H29F3N2O2 — CID 144747277

IUPAC(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOC(F)(F)F)c(CC)/c1=C/N(C)CC(C)CC
InChIInChI=1S/C20H29F3N2O2/c1-6-14(3)12-25(5)13-18-15(4)8-9-17(16(18)7-2)19(26)24-10-11-27-20(21,22)23/h8-9,13-14H,4,6-7,10-12H2,1-3,5H3,(H,24,26)/b18-13+
InChIKeyVQMUFUWTXLAQLU-QGOAFFKASA-N
MW386.46 g/mol
LogP2.64
Rot. Bonds9

About (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide

(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747277) has the molecular formula C20H29F3N2O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID144747277
Molecular FormulaC20H29F3N2O2
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Name(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOC(F)(F)F)c(CC)/c1=C/N(C)CC(C)CC
InChIInChI=1S/C20H29F3N2O2/c1-6-14(3)12-25(5)13-18-15(4)8-9-17(16(18)7-2)19(26)24-10-11-27-20(21,22)23/h8-9,13-14H,4,6-7,10-12H2,1-3,5H3,(H,24,26)/b18-13+
InChIKeyVQMUFUWTXLAQLU-QGOAFFKASA-N
XLogP2.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123470707
2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide
CID 123788739
2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide
CID 123863199
(3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 134188722
(3E)-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide
CID 144747296
(3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747314
(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 144747390
(3E)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 144747424
(3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747578
(3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747832
(3E)-3-[[[2-ethyl-4-(methylamino)butyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
CID 145584493
5-[3-(3-methoxyazetidin-1-yl)propyl]-4-(trifluoromethyl)-1H-pyridin-2-one
CID 178111697

Frequently Asked Questions

What is the IUPAC name of (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide (CID 144747277) is (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOC(F)(F)F)c(CC)/c1=C/N(C)CC(C)CC.
What is the InChIKey of (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is VQMUFUWTXLAQLU-QGOAFFKASA-N. The full InChI is InChI=1S/C20H29F3N2O2/c1-6-14(3)12-25(5)13-18-15(4)8-9-17(16(18)7-2)19(26)24-10-11-27-20(21,22)23/h8-9,13-14H,4,6-7,10-12H2,1-3,5H3,(H,24,26)/b18-13+.
What are the key properties of (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide?
(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).