(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide

C16H20FN3O — CID 108833081

IUPAC(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C(C#N)=C\NCCc1ccc(F)cc1
InChIInChI=1S/C16H20FN3O/c1-12(2)10-20-16(21)14(9-18)11-19-8-7-13-3-5-15(17)6-4-13/h3-6,11-12,19H,7-8,10H2,1-2H3,(H,20,21)/b14-11-
InChIKeyFHIXAMYYLYTHJQ-KAMYIIQDSA-N
MW289.35 g/mol
LogP2.14
Rot. Bonds7

About (Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide

(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide (PubChem CID 108833081) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide
PubChem CID108833081
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C(C#N)=C\NCCc1ccc(F)cc1
InChIInChI=1S/C16H20FN3O/c1-12(2)10-20-16(21)14(9-18)11-19-8-7-13-3-5-15(17)6-4-13/h3-6,11-12,19H,7-8,10H2,1-2H3,(H,20,21)/b14-11-
InChIKeyFHIXAMYYLYTHJQ-KAMYIIQDSA-N
XLogP2.14
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833053
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-propylprop-2-enamide
CID 108820427
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835304
(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide
CID 108854631
(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide
CID 108854258
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863161
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108832908
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821173
(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829807
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833063
(Z)-2-cyano-3-(2-hydroxypropylamino)-N-(2-methylpropyl)prop-2-enamide
CID 108832958
(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839097

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide (CID 108833081) is (Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide is CC(C)CNC(=O)/C(C#N)=C\NCCc1ccc(F)cc1.
What is the InChIKey of (Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is FHIXAMYYLYTHJQ-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-12(2)10-20-16(21)14(9-18)11-19-8-7-13-3-5-15(17)6-4-13/h3-6,11-12,19H,7-8,10H2,1-2H3,(H,20,21)/b14-11-.
What are the key properties of (Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide?
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 289.35 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 108833081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).