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

C27H25N3O4 — CID 126275191

IUPAC(Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2ccccc2OCC(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C27H25N3O4/c1-18-8-9-19(2)24(14-18)30-26(31)17-34-25-7-5-4-6-20(25)15-21(16-28)27(32)29-22-10-12-23(33-3)13-11-22/h4-15H,17H2,1-3H3,(H,29,32)(H,30,31)/b21-15-
InChIKeyCZKNVJPXPLTINL-QNGOZBTKSA-N
MW455.51 g/mol
LogP4.88
Rot. Bonds8

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

(Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 126275191) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID126275191
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name(Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2ccccc2OCC(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C27H25N3O4/c1-18-8-9-19(2)24(14-18)30-26(31)17-34-25-7-5-4-6-20(25)15-21(16-28)27(32)29-22-10-12-23(33-3)13-11-22/h4-15H,17H2,1-3H3,(H,29,32)(H,30,31)/b21-15-
InChIKeyCZKNVJPXPLTINL-QNGOZBTKSA-N
XLogP4.88
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.88
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-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-N-(4-methoxyphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126231021
(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126053567
2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 3402415
(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6089228
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126259892
(Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126272637
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126381407
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6157841
(E)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 126274192
(E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126257138
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126229021
(E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126048686

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide (CID 126275191) is (Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\c2ccccc2OCC(=O)Nc2cc(C)ccc2C)cc1.
What is the InChIKey of (Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is CZKNVJPXPLTINL-QNGOZBTKSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-18-8-9-19(2)24(14-18)30-26(31)17-34-25-7-5-4-6-20(25)15-21(16-28)27(32)29-22-10-12-23(33-3)13-11-22/h4-15H,17H2,1-3H3,(H,29,32)(H,30,31)/b21-15-.
What are the key properties of (Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 455.51 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126275191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).