(Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide

C20H20FN3O — CID 108851340

IUPAC(Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C\NCc2cccc(F)c2)c(C)c1
InChIInChI=1S/C20H20FN3O/c1-13-7-14(2)19(15(3)8-13)24-20(25)17(10-22)12-23-11-16-5-4-6-18(21)9-16/h4-9,12,23H,11H2,1-3H3,(H,24,25)/b17-12-
InChIKeyBCLJHIRDXVPFGF-ATVHPVEESA-N
MW337.40 g/mol
LogP3.89
Rot. Bonds5

About (Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide

(Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 108851340) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID108851340
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name(Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C\NCc2cccc(F)c2)c(C)c1
InChIInChI=1S/C20H20FN3O/c1-13-7-14(2)19(15(3)8-13)24-20(25)17(10-22)12-23-11-16-5-4-6-18(21)9-16/h4-9,12,23H,11H2,1-3H3,(H,24,25)/b17-12-
InChIKeyBCLJHIRDXVPFGF-ATVHPVEESA-N
XLogP3.89
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851071
(Z)-2-cyano-3-(ethylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851162
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108849486
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858790
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849279
(Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839086
(Z)-N-(4-acetylphenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108856550
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108860605
(Z)-N-tert-butyl-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108837965
(Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862471
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108852087
(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817044

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 108851340) is (Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide is Cc1cc(C)c(NC(=O)/C(C#N)=C\NCc2cccc(F)c2)c(C)c1.
What is the InChIKey of (Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is BCLJHIRDXVPFGF-ATVHPVEESA-N. The full InChI is InChI=1S/C20H20FN3O/c1-13-7-14(2)19(15(3)8-13)24-20(25)17(10-22)12-23-11-16-5-4-6-18(21)9-16/h4-9,12,23H,11H2,1-3H3,(H,24,25)/b17-12-.
What are the key properties of (Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 337.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108851340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).