(Z,2Z)-2-(1-aminoethylidene)-N-[(3-butoxy-2-fluorophenyl)methyl]hex-3-enamide

C19H27FN2O2 — CID 89148230

IUPAC(Z,2Z)-2-(1-aminoethylidene)-N-[(3-butoxy-2-fluorophenyl)methyl]hex-3-enamide
SMILESCC/C=C\C(C(=O)NCc1cccc(OCCCC)c1F)=C(/C)N
InChIInChI=1S/C19H27FN2O2/c1-4-6-10-16(14(3)21)19(23)22-13-15-9-8-11-17(18(15)20)24-12-7-5-2/h6,8-11H,4-5,7,12-13,21H2,1-3H3,(H,22,23)/b10-6-,16-14-
InChIKeyYGBBBYISKGIULF-GTYXCAGBSA-N
MW334.44 g/mol
LogP3.82
Rot. Bonds9

About (Z,2Z)-2-(1-aminoethylidene)-N-[(3-butoxy-2-fluorophenyl)methyl]hex-3-enamide

(Z,2Z)-2-(1-aminoethylidene)-N-[(3-butoxy-2-fluorophenyl)methyl]hex-3-enamide (PubChem CID 89148230) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is (Z,2Z)-2-(1-aminoethylidene)-N-[(3-butoxy-2-fluorophenyl)methyl]hex-3-enamide.

Molecular Properties

Compound Name(Z,2Z)-2-(1-aminoethylidene)-N-[(3-butoxy-2-fluorophenyl)methyl]hex-3-enamide
PubChem CID89148230
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name(Z,2Z)-2-(1-aminoethylidene)-N-[(3-butoxy-2-fluorophenyl)methyl]hex-3-enamide
SMILESCC/C=C\C(C(=O)NCc1cccc(OCCCC)c1F)=C(/C)N
InChIInChI=1S/C19H27FN2O2/c1-4-6-10-16(14(3)21)19(23)22-13-15-9-8-11-17(18(15)20)24-12-7-5-2/h6,8-11H,4-5,7,12-13,21H2,1-3H3,(H,22,23)/b10-6-,16-14-
InChIKeyYGBBBYISKGIULF-GTYXCAGBSA-N
XLogP3.82
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide
CID 89148231
2-amino-6-fluoro-N-[(2-fluoro-3-hex-3-enoxyphenyl)methyl]pyridine-3-carboxamide
CID 66843630
2-amino-N-[(2-fluoro-3-heptoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 66844233
(2-fluoro-3-oct-5-enoxyphenyl)methanamine
CID 68779570
2-amino-6-fluoro-N-[(2-fluoro-3-propoxyphenyl)methyl]pyridine-3-carboxamide
CID 66843381
2-amino-N-[(2-fluoro-3-hept-2-enoxyphenyl)methyl]pyridine-3-carboxamide
CID 66843707
2-amino-6-fluoro-N-[[2-fluoro-3-[(E)-pent-2-enoxy]phenyl]methyl]pyridine-3-carboxamide
CID 66844331
2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene
CID 139679650
6-(2-fluoro-3-propoxyphenyl)hexan-2-one
CID 157048825
ethane;5-(2-fluoro-3-propoxyphenyl)pentan-2-one
CID 155707331
N-[(2-fluoro-3-oct-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 91598374
1-(2-butoxyphenyl)propan-2-one
CID 82161473

Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-2-(1-aminoethylidene)-N-[(3-butoxy-2-fluorophenyl)methyl]hex-3-enamide?
The IUPAC name of (Z,2Z)-2-(1-aminoethylidene)-N-[(3-butoxy-2-fluorophenyl)methyl]hex-3-enamide (CID 89148230) is (Z,2Z)-2-(1-aminoethylidene)-N-[(3-butoxy-2-fluorophenyl)methyl]hex-3-enamide.
What is the SMILES notation for (Z,2Z)-2-(1-aminoethylidene)-N-[(3-butoxy-2-fluorophenyl)methyl]hex-3-enamide?
The canonical SMILES for (Z,2Z)-2-(1-aminoethylidene)-N-[(3-butoxy-2-fluorophenyl)methyl]hex-3-enamide is CC/C=C\C(C(=O)NCc1cccc(OCCCC)c1F)=C(/C)N.
What is the InChIKey of (Z,2Z)-2-(1-aminoethylidene)-N-[(3-butoxy-2-fluorophenyl)methyl]hex-3-enamide?
The InChIKey is YGBBBYISKGIULF-GTYXCAGBSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-4-6-10-16(14(3)21)19(23)22-13-15-9-8-11-17(18(15)20)24-12-7-5-2/h6,8-11H,4-5,7,12-13,21H2,1-3H3,(H,22,23)/b10-6-,16-14-.
What are the key properties of (Z,2Z)-2-(1-aminoethylidene)-N-[(3-butoxy-2-fluorophenyl)methyl]hex-3-enamide?
(Z,2Z)-2-(1-aminoethylidene)-N-[(3-butoxy-2-fluorophenyl)methyl]hex-3-enamide has a molecular weight of 334.44 g/mol, XLogP of 3.82, 9 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-[(3-butoxy-2-fluorophenyl)methyl]hex-3-enamide is sourced from PubChem (CID 89148230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).