(3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C21H32F2N2O3 — CID 144747314

IUPAC(3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOC)c(OC(F)F)/c1=C/N(C)CC(CC)CCC
InChIInChI=1S/C21H32F2N2O3/c1-6-8-16(7-2)13-25(4)14-18-15(3)9-10-17(19(18)28-21(22)23)20(26)24-11-12-27-5/h9-10,14,16,21H,3,6-8,11-13H2,1-2,4-5H3,(H,24,26)/b18-14+
InChIKeyMDKNGLBRNCJQCQ-NBVRZTHBSA-N
MW398.49 g/mol
LogP2.57
Rot. Bonds12

About (3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide

(3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747314) has the molecular formula C21H32F2N2O3 and a molecular weight of 398.49 g/mol. Its IUPAC name is (3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID144747314
Molecular FormulaC21H32F2N2O3
Molecular Weight398.49 g/mol
Exact Mass398.24
IUPAC Name(3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOC)c(OC(F)F)/c1=C/N(C)CC(CC)CCC
InChIInChI=1S/C21H32F2N2O3/c1-6-8-16(7-2)13-25(4)14-18-15(3)9-10-17(19(18)28-21(22)23)20(26)24-11-12-27-5/h9-10,14,16,21H,3,6-8,11-13H2,1-2,4-5H3,(H,24,26)/b18-14+
InChIKeyMDKNGLBRNCJQCQ-NBVRZTHBSA-N
XLogP2.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123939926
(3E)-N-(2-methoxyethyl)-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
CID 134188919
(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 144747277
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747309
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-4-methylidene-3-[[methyl-(6-propan-2-yloxy-2-propylhept-6-enyl)amino]methylidene]-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
CID 144747381
(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)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747419
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
CID 144747686
(3E)-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
CID 144747751
(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
(3E)-2-(difluoromethoxy)-N-(2-methoxyethyl)-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 145584516
(3E)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidene-2-propylcyclohexa-1,5-diene-1-carboxamide
CID 144747349

Frequently Asked Questions

What is the IUPAC name of (3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 144747314) is (3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOC)c(OC(F)F)/c1=C/N(C)CC(CC)CCC.
What is the InChIKey of (3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is MDKNGLBRNCJQCQ-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H32F2N2O3/c1-6-8-16(7-2)13-25(4)14-18-15(3)9-10-17(19(18)28-21(22)23)20(26)24-11-12-27-5/h9-10,14,16,21H,3,6-8,11-13H2,1-2,4-5H3,(H,24,26)/b18-14+.
What are the key properties of (3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
(3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.57, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).