N-[(2E,4E,6E)-2-fluoro-6-nitronona-2,4,6-trien-5-yl]-2-(3-methylcyclohexyl)oxyacetamide

C18H27FN2O4 — CID 142809875

IUPACN-[(2E,4E,6E)-2-fluoro-6-nitronona-2,4,6-trien-5-yl]-2-(3-methylcyclohexyl)oxyacetamide
SMILESCC/C=C(C(=C/C=C(\C)F)\NC(=O)COC1CCCC(C)C1)/[N+](=O)[O-]
InChIInChI=1S/C18H27FN2O4/c1-4-6-17(21(23)24)16(10-9-14(3)19)20-18(22)12-25-15-8-5-7-13(2)11-15/h6,9-10,13,15H,4-5,7-8,11-12H2,1-3H3,(H,20,22)/b14-9+,16-10+,17-6+
InChIKeyYBYXRUZMRZQXRJ-VISRDNKZSA-N
MW354.42 g/mol
LogP4.03
Rot. Bonds8

About N-[(2E,4E,6E)-2-fluoro-6-nitronona-2,4,6-trien-5-yl]-2-(3-methylcyclohexyl)oxyacetamide

N-[(2E,4E,6E)-2-fluoro-6-nitronona-2,4,6-trien-5-yl]-2-(3-methylcyclohexyl)oxyacetamide (PubChem CID 142809875) has the molecular formula C18H27FN2O4 and a molecular weight of 354.42 g/mol. Its IUPAC name is N-[(2E,4E,6E)-2-fluoro-6-nitronona-2,4,6-trien-5-yl]-2-(3-methylcyclohexyl)oxyacetamide.

Molecular Properties

Compound NameN-[(2E,4E,6E)-2-fluoro-6-nitronona-2,4,6-trien-5-yl]-2-(3-methylcyclohexyl)oxyacetamide
PubChem CID142809875
Molecular FormulaC18H27FN2O4
Molecular Weight354.42 g/mol
Exact Mass354.20
IUPAC NameN-[(2E,4E,6E)-2-fluoro-6-nitronona-2,4,6-trien-5-yl]-2-(3-methylcyclohexyl)oxyacetamide
SMILESCC/C=C(C(=C/C=C(\C)F)\NC(=O)COC1CCCC(C)C1)/[N+](=O)[O-]
InChIInChI=1S/C18H27FN2O4/c1-4-6-17(21(23)24)16(10-9-14(3)19)20-18(22)12-25-15-8-5-7-13(2)11-15/h6,9-10,13,15H,4-5,7-8,11-12H2,1-3H3,(H,20,22)/b14-9+,16-10+,17-6+
InChIKeyYBYXRUZMRZQXRJ-VISRDNKZSA-N
XLogP4.03
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-2-[(1S,3R)-3-methylcyclohexyl]oxyacetamide
CID 97023264
5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid
CID 97234393
2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide
CID 124856388
N-cyclopentyl-2-[[2-(3-methylcyclohexyl)oxyacetyl]amino]propanamide
CID 75371129
1-cyclohexyl-2-(3-methylcyclohexyl)oxyethanone
CID 104751838
methyl 2-ethyl-4-(3-methylcyclohexyl)oxybut-2-enoate
CID 77100615
methyl 4-[2-[(1R,3S)-3-methylcyclohexyl]oxyacetyl]piperazine-1-carboxylate
CID 96503144
N-ethyl-N-(3-methylbutan-2-yl)-2-(3-methylcyclohexyl)oxyacetamide
CID 86941609
N-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide
CID 145256294
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-(3-methylcyclohexyl)oxyacetamide
CID 111596559
2-(3-methylcyclohexyl)oxy-N-(2-phenoxypropyl)acetamide
CID 86948525
2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 96531899

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E,6E)-2-fluoro-6-nitronona-2,4,6-trien-5-yl]-2-(3-methylcyclohexyl)oxyacetamide?
The IUPAC name of N-[(2E,4E,6E)-2-fluoro-6-nitronona-2,4,6-trien-5-yl]-2-(3-methylcyclohexyl)oxyacetamide (CID 142809875) is N-[(2E,4E,6E)-2-fluoro-6-nitronona-2,4,6-trien-5-yl]-2-(3-methylcyclohexyl)oxyacetamide.
What is the SMILES notation for N-[(2E,4E,6E)-2-fluoro-6-nitronona-2,4,6-trien-5-yl]-2-(3-methylcyclohexyl)oxyacetamide?
The canonical SMILES for N-[(2E,4E,6E)-2-fluoro-6-nitronona-2,4,6-trien-5-yl]-2-(3-methylcyclohexyl)oxyacetamide is CC/C=C(C(=C/C=C(\C)F)\NC(=O)COC1CCCC(C)C1)/[N+](=O)[O-].
What is the InChIKey of N-[(2E,4E,6E)-2-fluoro-6-nitronona-2,4,6-trien-5-yl]-2-(3-methylcyclohexyl)oxyacetamide?
The InChIKey is YBYXRUZMRZQXRJ-VISRDNKZSA-N. The full InChI is InChI=1S/C18H27FN2O4/c1-4-6-17(21(23)24)16(10-9-14(3)19)20-18(22)12-25-15-8-5-7-13(2)11-15/h6,9-10,13,15H,4-5,7-8,11-12H2,1-3H3,(H,20,22)/b14-9+,16-10+,17-6+.
What are the key properties of N-[(2E,4E,6E)-2-fluoro-6-nitronona-2,4,6-trien-5-yl]-2-(3-methylcyclohexyl)oxyacetamide?
N-[(2E,4E,6E)-2-fluoro-6-nitronona-2,4,6-trien-5-yl]-2-(3-methylcyclohexyl)oxyacetamide has a molecular weight of 354.42 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E,6E)-2-fluoro-6-nitronona-2,4,6-trien-5-yl]-2-(3-methylcyclohexyl)oxyacetamide is sourced from PubChem (CID 142809875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).