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

C20H20FN3O3 — CID 108815287

IUPAC(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NCCc2cccc(F)c2)cc1OC
InChIInChI=1S/C20H20FN3O3/c1-26-18-7-6-17(11-19(18)27-2)24-20(25)15(12-22)13-23-9-8-14-4-3-5-16(21)10-14/h3-7,10-11,13,23H,8-9H2,1-2H3,(H,24,25)/b15-13-
InChIKeyKSOBLPCJQNOBFL-SQFISAMPSA-N
MW369.40 g/mol
LogP3.02
Rot. Bonds8

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

(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide (PubChem CID 108815287) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
PubChem CID108815287
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NCCc2cccc(F)c2)cc1OC
InChIInChI=1S/C20H20FN3O3/c1-26-18-7-6-17(11-19(18)27-2)24-20(25)15(12-22)13-23-9-8-14-4-3-5-16(21)10-14/h3-7,10-11,13,23H,8-9H2,1-2H3,(H,24,25)/b15-13-
InChIKeyKSOBLPCJQNOBFL-SQFISAMPSA-N
XLogP3.02
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815289
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108852087
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108815300
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108815301
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108815281
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826088
3-[[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816393
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853290
(Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
CID 108828035
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108849486
(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839097
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815277

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide (CID 108815287) is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\NCCc2cccc(F)c2)cc1OC.
What is the InChIKey of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide?
The InChIKey is KSOBLPCJQNOBFL-SQFISAMPSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-26-18-7-6-17(11-19(18)27-2)24-20(25)15(12-22)13-23-9-8-14-4-3-5-16(21)10-14/h3-7,10-11,13,23H,8-9H2,1-2H3,(H,24,25)/b15-13-.
What are the key properties of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide?
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide has a molecular weight of 369.40 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108815287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).