(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide

C20H20FN3O3 — CID 108847001

IUPAC(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H20FN3O3/c1-13(14-4-9-18(26-2)19(10-14)27-3)24-20(25)15(11-22)12-23-17-7-5-16(21)6-8-17/h4-10,12-13,23H,1-3H3,(H,24,25)/b15-12-
InChIKeyJFUOBKYZKZMXNR-QINSGFPZSA-N
MW369.40 g/mol
LogP3.54
Rot. Bonds7

About (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide

(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide (PubChem CID 108847001) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide
PubChem CID108847001
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H20FN3O3/c1-13(14-4-9-18(26-2)19(10-14)27-3)24-20(25)15(11-22)12-23-17-7-5-16(21)6-8-17/h4-10,12-13,23H,1-3H3,(H,24,25)/b15-12-
InChIKeyJFUOBKYZKZMXNR-QINSGFPZSA-N
XLogP3.54
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847022
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(ethylamino)prop-2-enamide
CID 108847059
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide
CID 108847131
(Z)-2-cyano-3-(2,6-dichloroanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847191
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)oxamide
CID 108510021
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108847102
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846929
(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847217
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848480
4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 108847149
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108847035
(Z)-2-cyano-3-[2-(diethylamino)ethylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847067

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide (CID 108847001) is (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide is COc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(F)cc2)cc1OC.
What is the InChIKey of (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide?
The InChIKey is JFUOBKYZKZMXNR-QINSGFPZSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-13(14-4-9-18(26-2)19(10-14)27-3)24-20(25)15(11-22)12-23-17-7-5-16(21)6-8-17/h4-10,12-13,23H,1-3H3,(H,24,25)/b15-12-.
What are the key properties of (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide?
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide has a molecular weight of 369.40 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide is sourced from PubChem (CID 108847001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).