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

C23H27N3O3 — CID 108836439

IUPAC(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(N-ethyl-3-methylanilino)prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)NCCc1ccc(OC)c(OC)c1)c1cccc(C)c1
InChIInChI=1S/C23H27N3O3/c1-5-26(20-8-6-7-17(2)13-20)16-19(15-24)23(27)25-12-11-18-9-10-21(28-3)22(14-18)29-4/h6-10,13-14,16H,5,11-12H2,1-4H3,(H,25,27)/b19-16-
InChIKeyNEFBDYIOVVXXBC-MNDPQUGUSA-N
MW393.49 g/mol
LogP3.60
Rot. Bonds9

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

(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(N-ethyl-3-methylanilino)prop-2-enamide (PubChem CID 108836439) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(N-ethyl-3-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(N-ethyl-3-methylanilino)prop-2-enamide
PubChem CID108836439
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(N-ethyl-3-methylanilino)prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)NCCc1ccc(OC)c(OC)c1)c1cccc(C)c1
InChIInChI=1S/C23H27N3O3/c1-5-26(20-8-6-7-17(2)13-20)16-19(15-24)23(27)25-12-11-18-9-10-21(28-3)22(14-18)29-4/h6-10,13-14,16H,5,11-12H2,1-4H3,(H,25,27)/b19-16-
InChIKeyNEFBDYIOVVXXBC-MNDPQUGUSA-N
XLogP3.60
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
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'}

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Related Compounds

(Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide
CID 108833842
(Z)-3-[butyl(methyl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836363
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836180
(Z)-2-cyano-3-(N-ethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835165
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836279
2-cyano-3-(2,3-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 72689106
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methylphenyl)methylamino]prop-2-enamide
CID 108836471
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(Z)-2-cyano-3-(N-ethyl-3-methylanilino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843475
3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 4072378
(Z)-3-(4-aminoanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836148

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(N-ethyl-3-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(N-ethyl-3-methylanilino)prop-2-enamide (CID 108836439) is (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(N-ethyl-3-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(N-ethyl-3-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(N-ethyl-3-methylanilino)prop-2-enamide is CCN(/C=C(/C#N)C(=O)NCCc1ccc(OC)c(OC)c1)c1cccc(C)c1.
What is the InChIKey of (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(N-ethyl-3-methylanilino)prop-2-enamide?
The InChIKey is NEFBDYIOVVXXBC-MNDPQUGUSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-5-26(20-8-6-7-17(2)13-20)16-19(15-24)23(27)25-12-11-18-9-10-21(28-3)22(14-18)29-4/h6-10,13-14,16H,5,11-12H2,1-4H3,(H,25,27)/b19-16-.
What are the key properties of (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(N-ethyl-3-methylanilino)prop-2-enamide?
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(N-ethyl-3-methylanilino)prop-2-enamide has a molecular weight of 393.49 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(N-ethyl-3-methylanilino)prop-2-enamide is sourced from PubChem (CID 108836439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).