3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

C24H28N2O3 — CID 4072378

IUPAC3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)C(C#N)=Cc2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C24H28N2O3/c1-24(2,3)20-9-6-17(7-10-20)14-19(16-25)23(27)26-13-12-18-8-11-21(28-4)22(15-18)29-5/h6-11,14-15H,12-13H2,1-5H3,(H,26,27)
InChIKeyKRJUHRJTDFDKNU-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.27
Rot. Bonds7

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

3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 4072378) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
PubChem CID4072378
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)C(C#N)=Cc2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C24H28N2O3/c1-24(2,3)20-9-6-17(7-10-20)14-19(16-25)23(27)26-13-12-18-8-11-21(28-4)22(15-18)29-5/h6-11,14-15H,12-13H2,1-5H3,(H,26,27)
InChIKeyKRJUHRJTDFDKNU-UHFFFAOYSA-N
XLogP4.27
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.27
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

(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 74283643
(E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide
CID 16959688
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 2389556
2-cyano-3-(2,3-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 72689106
(E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 24582628
3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 3749505
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(Z)-2-cyano-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 2382177
(Z)-3-[butyl(methyl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836363
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108836161

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (CID 4072378) is 3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)C(C#N)=Cc2ccc(C(C)(C)C)cc2)cc1OC.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is KRJUHRJTDFDKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-24(2,3)20-9-6-17(7-10-20)14-19(16-25)23(27)26-13-12-18-8-11-21(28-4)22(15-18)29-5/h6-11,14-15H,12-13H2,1-5H3,(H,26,27).
What are the key properties of 3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 392.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 4072378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).