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

C21H23FN2O2 — CID 89148090

IUPAC(Z,2Z)-2-(1-aminoethylidene)-N-[(2-fluoro-5-phenoxyphenyl)methyl]hex-3-enamide
SMILESCC/C=C\C(C(=O)NCc1cc(Oc2ccccc2)ccc1F)=C(/C)N
InChIInChI=1S/C21H23FN2O2/c1-3-4-10-19(15(2)23)21(25)24-14-16-13-18(11-12-20(16)22)26-17-8-6-5-7-9-17/h4-13H,3,14,23H2,1-2H3,(H,24,25)/b10-4-,19-15-
InChIKeyQBZXFZKKADKDOB-DGCXUEKOSA-N
MW354.43 g/mol
LogP4.43
Rot. Bonds7

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

(Z,2Z)-2-(1-aminoethylidene)-N-[(2-fluoro-5-phenoxyphenyl)methyl]hex-3-enamide (PubChem CID 89148090) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is (Z,2Z)-2-(1-aminoethylidene)-N-[(2-fluoro-5-phenoxyphenyl)methyl]hex-3-enamide.

Molecular Properties

Compound Name(Z,2Z)-2-(1-aminoethylidene)-N-[(2-fluoro-5-phenoxyphenyl)methyl]hex-3-enamide
PubChem CID89148090
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name(Z,2Z)-2-(1-aminoethylidene)-N-[(2-fluoro-5-phenoxyphenyl)methyl]hex-3-enamide
SMILESCC/C=C\C(C(=O)NCc1cc(Oc2ccccc2)ccc1F)=C(/C)N
InChIInChI=1S/C21H23FN2O2/c1-3-4-10-19(15(2)23)21(25)24-14-16-13-18(11-12-20(16)22)26-17-8-6-5-7-9-17/h4-13H,3,14,23H2,1-2H3,(H,24,25)/b10-4-,19-15-
InChIKeyQBZXFZKKADKDOB-DGCXUEKOSA-N
XLogP4.43
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide
CID 143856448
(Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide
CID 89148209
(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide
CID 89148132
(2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide
CID 143856539
(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide
CID 89148232
3-(carbamoylamino)-N-[(2-fluorophenyl)methyl]-3-(3-phenoxyphenyl)propanamide
CID 42908374
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
(E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide
CID 89148231
1-fluoro-4-phenoxy-2-prop-2-ynylbenzene
CID 57201651
methyl 2-ethyl-4-phenoxybenzoate
CID 154641333
2-ethyl-4-phenoxybenzoic acid;tungsten
CID 167701074
2-(N-acetyl-2-phenoxyanilino)-N-[(2-fluorophenyl)methyl]acetamide
CID 113179217

Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-2-(1-aminoethylidene)-N-[(2-fluoro-5-phenoxyphenyl)methyl]hex-3-enamide?
The IUPAC name of (Z,2Z)-2-(1-aminoethylidene)-N-[(2-fluoro-5-phenoxyphenyl)methyl]hex-3-enamide (CID 89148090) is (Z,2Z)-2-(1-aminoethylidene)-N-[(2-fluoro-5-phenoxyphenyl)methyl]hex-3-enamide.
What is the SMILES notation for (Z,2Z)-2-(1-aminoethylidene)-N-[(2-fluoro-5-phenoxyphenyl)methyl]hex-3-enamide?
The canonical SMILES for (Z,2Z)-2-(1-aminoethylidene)-N-[(2-fluoro-5-phenoxyphenyl)methyl]hex-3-enamide is CC/C=C\C(C(=O)NCc1cc(Oc2ccccc2)ccc1F)=C(/C)N.
What is the InChIKey of (Z,2Z)-2-(1-aminoethylidene)-N-[(2-fluoro-5-phenoxyphenyl)methyl]hex-3-enamide?
The InChIKey is QBZXFZKKADKDOB-DGCXUEKOSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-3-4-10-19(15(2)23)21(25)24-14-16-13-18(11-12-20(16)22)26-17-8-6-5-7-9-17/h4-13H,3,14,23H2,1-2H3,(H,24,25)/b10-4-,19-15-.
What are the key properties of (Z,2Z)-2-(1-aminoethylidene)-N-[(2-fluoro-5-phenoxyphenyl)methyl]hex-3-enamide?
(Z,2Z)-2-(1-aminoethylidene)-N-[(2-fluoro-5-phenoxyphenyl)methyl]hex-3-enamide has a molecular weight of 354.43 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-2-(1-aminoethylidene)-N-[(2-fluoro-5-phenoxyphenyl)methyl]hex-3-enamide is sourced from PubChem (CID 89148090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).