(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C17H23F2NO2 — CID 144747373

IUPAC(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1cc(C)c(C(=O)NCCOC(C)(F)F)c/c1=C/CCC
InChIInChI=1S/C17H23F2NO2/c1-5-6-7-14-11-15(13(3)10-12(14)2)16(21)20-8-9-22-17(4,18)19/h7,10-11H,2,5-6,8-9H2,1,3-4H3,(H,20,21)/b14-7-
InChIKeyRQEIUSFOBJXXIO-AUWJEWJLSA-N
MW311.37 g/mol
LogP2.35
Rot. Bonds7

About (3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide

(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747373) has the molecular formula C17H23F2NO2 and a molecular weight of 311.37 g/mol. Its IUPAC name is (3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID144747373
Molecular FormulaC17H23F2NO2
Molecular Weight311.37 g/mol
Exact Mass311.17
IUPAC Name(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1cc(C)c(C(=O)NCCOC(C)(F)F)c/c1=C/CCC
InChIInChI=1S/C17H23F2NO2/c1-5-6-7-14-11-15(13(3)10-12(14)2)16(21)20-8-9-22-17(4,18)19/h7,10-11H,2,5-6,8-9H2,1,3-4H3,(H,20,21)/b14-7-
InChIKeyRQEIUSFOBJXXIO-AUWJEWJLSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747372
(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
(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
6-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyridine-3-carboxamide
CID 60730454
1-[4-(2-Methoxyethylamino)butyl]-5-(trifluoromethyl)pyridin-2-one
CID 63279870
N-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 113773101
(3E)-3-ethylidene-2-methyl-4-methylidene-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 144747665
N-(2-methoxyethyl)-2-methylcyclohexa-1,3-diene-1-carboxamide
CID 89049356
(3Z)-3-ethylidene-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 134188719
(2E,3E)-2-ethylidene-N-(2-methoxyethyl)-3-methylhexa-3,5-dienamide;molecular hydrogen
CID 143375881
2-[1-(2-ethoxyethyl)-6-oxo-3-pyridinyl]-N-methylacetamide
CID 143442159
(3Z)-N-(2-methoxyethyl)-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747380

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 144747373) is (3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=c1cc(C)c(C(=O)NCCOC(C)(F)F)c/c1=C/CCC.
What is the InChIKey of (3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is RQEIUSFOBJXXIO-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H23F2NO2/c1-5-6-7-14-11-15(13(3)10-12(14)2)16(21)20-8-9-22-17(4,18)19/h7,10-11H,2,5-6,8-9H2,1,3-4H3,(H,20,21)/b14-7-.
What are the key properties of (3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 311.37 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).