(E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide

C16H20F2N2O2 — CID 89148231

IUPAC(E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide
SMILESCC/C(F)=C\C(C(=O)NCc1cccc(OC)c1F)=C(/C)N
InChIInChI=1S/C16H20F2N2O2/c1-4-12(17)8-13(10(2)19)16(21)20-9-11-6-5-7-14(22-3)15(11)18/h5-8H,4,9,19H2,1-3H3,(H,20,21)/b12-8+,13-10-
InChIKeyLEYHCNBQWPKIJA-LSCZQMSZSA-N
MW310.34 g/mol
LogP2.95
Rot. Bonds6

About (E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide

(E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide (PubChem CID 89148231) has the molecular formula C16H20F2N2O2 and a molecular weight of 310.34 g/mol. Its IUPAC name is (E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide.

Molecular Properties

Compound Name(E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide
PubChem CID89148231
Molecular FormulaC16H20F2N2O2
Molecular Weight310.34 g/mol
Exact Mass310.15
IUPAC Name(E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide
SMILESCC/C(F)=C\C(C(=O)NCc1cccc(OC)c1F)=C(/C)N
InChIInChI=1S/C16H20F2N2O2/c1-4-12(17)8-13(10(2)19)16(21)20-9-11-6-5-7-14(22-3)15(11)18/h5-8H,4,9,19H2,1-3H3,(H,20,21)/b12-8+,13-10-
InChIKeyLEYHCNBQWPKIJA-LSCZQMSZSA-N
XLogP2.95
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.95
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

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N-((3-Methoxyphenyl)methyl)octadeca-9,12,15-trienamide, (9Z,12Z,15Z)-
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(5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide
CID 162516978
N-[3-(4-fluoro-3-methoxyphenyl)propyl]butanamide
CID 155531392
3-[(2-fluorobenzyl)thio]-N-(3-methoxybenzyl)propanamide
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N-(3-methoxybenzyl)-N'-(4-phenylbutan-2-yl)pentanediamide
CID 5145094
N-cyclopentyl-3-methoxybenzamide
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CID 841008

Frequently Asked Questions

What is the IUPAC name of (E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide?
The IUPAC name of (E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide (CID 89148231) is (E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide.
What is the SMILES notation for (E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide?
The canonical SMILES for (E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide is CC/C(F)=C\C(C(=O)NCc1cccc(OC)c1F)=C(/C)N.
What is the InChIKey of (E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide?
The InChIKey is LEYHCNBQWPKIJA-LSCZQMSZSA-N. The full InChI is InChI=1S/C16H20F2N2O2/c1-4-12(17)8-13(10(2)19)16(21)20-9-11-6-5-7-14(22-3)15(11)18/h5-8H,4,9,19H2,1-3H3,(H,20,21)/b12-8+,13-10-.
What are the key properties of (E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide?
(E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide has a molecular weight of 310.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide is sourced from PubChem (CID 89148231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).