(Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide

C29H29N3O4 — CID 126269008

IUPAC(Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)ccc1OCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C29H29N3O4/c1-5-35-27-16-22(15-23(17-30)29(34)31-24-11-7-19(2)8-12-24)10-13-26(27)36-18-28(33)32-25-14-20(3)6-9-21(25)4/h6-16H,5,18H2,1-4H3,(H,31,34)(H,32,33)/b23-15-
InChIKeyJDYRRNSIFBRFHI-HAHDFKILSA-N
MW483.57 g/mol
LogP5.57
Rot. Bonds9

About (Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 126269008) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
PubChem CID126269008
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name(Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)ccc1OCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C29H29N3O4/c1-5-35-27-16-22(15-23(17-30)29(34)31-24-11-7-19(2)8-12-24)10-13-26(27)36-18-28(33)32-25-14-20(3)6-9-21(25)4/h6-16H,5,18H2,1-4H3,(H,31,34)(H,32,33)/b23-15-
InChIKeyJDYRRNSIFBRFHI-HAHDFKILSA-N
XLogP5.57
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.57
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-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide with MolForge

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Related Compounds

2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
(E)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 126274192
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126268978
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 44784686
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 126271005
(E)-3-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126274075
ethyl 2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 1120225
(E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126050204
2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 4619988
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126012821
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126263442
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 5124063

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide (CID 126269008) is (Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)ccc1OCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of (Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is JDYRRNSIFBRFHI-HAHDFKILSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-5-35-27-16-22(15-23(17-30)29(34)31-24-11-7-19(2)8-12-24)10-13-26(27)36-18-28(33)32-25-14-20(3)6-9-21(25)4/h6-16H,5,18H2,1-4H3,(H,31,34)(H,32,33)/b23-15-.
What are the key properties of (Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 483.57 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126269008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).