(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide

C22H25FN2O3 — CID 89148232

IUPAC(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide
SMILESCOc1ccccc1Oc1cccc(CNC(=O)C(/C=C\C(C)F)=C(/C)N)c1
InChIInChI=1S/C22H25FN2O3/c1-15(23)11-12-19(16(2)24)22(26)25-14-17-7-6-8-18(13-17)28-21-10-5-4-9-20(21)27-3/h4-13,15H,14,24H2,1-3H3,(H,25,26)/b12-11-,19-16-
InChIKeyLKAGUVUZTHMEEI-BEESYLKCSA-N
MW384.45 g/mol
LogP4.25
Rot. Bonds8

About (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide

(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide (PubChem CID 89148232) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide.

Molecular Properties

Compound Name(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide
PubChem CID89148232
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide
SMILESCOc1ccccc1Oc1cccc(CNC(=O)C(/C=C\C(C)F)=C(/C)N)c1
InChIInChI=1S/C22H25FN2O3/c1-15(23)11-12-19(16(2)24)22(26)25-14-17-7-6-8-18(13-17)28-21-10-5-4-9-20(21)27-3/h4-13,15H,14,24H2,1-3H3,(H,25,26)/b12-11-,19-16-
InChIKeyLKAGUVUZTHMEEI-BEESYLKCSA-N
XLogP4.25
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide
CID 89148132
(2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide
CID 143856448
(2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide
CID 143856539
N-[(3-methoxyphenyl)methyl]-N'-[(2-propan-2-yloxyphenyl)methyl]oxamide
CID 125144909
N'-[(3-methoxyphenyl)methyl]oxamide
CID 69052749
1-[3-(2-methoxyphenoxy)phenyl]propan-2-amine
CID 63943521
[3-(2-methoxyphenoxy)phenyl]methanol
CID 69315022
N-[[3-(2-fluorophenoxy)phenyl]methyl]-2-(methylcarbamoylamino)propanamide
CID 166322708
N-[(3-methoxyphenyl)methyl]-N'-(2-methylpropyl)oxamide
CID 44902382
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 79013389
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 18078024
(2S)-2-acetamido-N-[(3-methoxyphenyl)methyl]propanamide
CID 34819984

Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide?
The IUPAC name of (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide (CID 89148232) is (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide.
What is the SMILES notation for (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide?
The canonical SMILES for (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide is COc1ccccc1Oc1cccc(CNC(=O)C(/C=C\C(C)F)=C(/C)N)c1.
What is the InChIKey of (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide?
The InChIKey is LKAGUVUZTHMEEI-BEESYLKCSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-15(23)11-12-19(16(2)24)22(26)25-14-17-7-6-8-18(13-17)28-21-10-5-4-9-20(21)27-3/h4-13,15H,14,24H2,1-3H3,(H,25,26)/b12-11-,19-16-.
What are the key properties of (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide?
(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide has a molecular weight of 384.45 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide is sourced from PubChem (CID 89148232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).