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

C20H18Cl2N2O3 — CID 2389556

IUPAC(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\c2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C20H18Cl2N2O3/c1-26-18-6-3-13(9-19(18)27-2)7-8-24-20(25)15(12-23)10-14-4-5-16(21)11-17(14)22/h3-6,9-11H,7-8H2,1-2H3,(H,24,25)/b15-10-
InChIKeyCMOKUQITUHNOQG-GDNBJRDFSA-N
MW405.28 g/mol
LogP4.28
Rot. Bonds7

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

(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 2389556) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
PubChem CID2389556
Molecular FormulaC20H18Cl2N2O3
Molecular Weight405.28 g/mol
Exact Mass404.07
IUPAC Name(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\c2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C20H18Cl2N2O3/c1-26-18-6-3-13(9-19(18)27-2)7-8-24-20(25)15(12-23)10-14-4-5-16(21)11-17(14)22/h3-6,9-11H,7-8H2,1-2H3,(H,24,25)/b15-10-
InChIKeyCMOKUQITUHNOQG-GDNBJRDFSA-N
XLogP4.28
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-cyano-3-(2,3-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 72689106
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836283
3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 4072378
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126248858
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 47495325
(E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 24582628
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 5051715
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 74283643
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829120
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (CID 2389556) is (Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C\c2ccc(Cl)cc2Cl)cc1OC.
What is the InChIKey of (Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is CMOKUQITUHNOQG-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c1-26-18-6-3-13(9-19(18)27-2)7-8-24-20(25)15(12-23)10-14-4-5-16(21)11-17(14)22/h3-6,9-11H,7-8H2,1-2H3,(H,24,25)/b15-10-.
What are the key properties of (Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 405.28 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 2389556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).