(E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C25H32N2O7 — CID 43010379

IUPAC(E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C25H32N2O7/c1-7-33-19-11-10-18(15-20(19)34-8-2)26-23(28)16-27(3)24(29)12-9-17-13-21(30-4)25(32-6)22(14-17)31-5/h9-15H,7-8,16H2,1-6H3,(H,26,28)/b12-9+
InChIKeyPJVPSEMRELLZLW-FMIVXFBMSA-N
MW472.54 g/mol
LogP3.62
Rot. Bonds12

About (E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 43010379) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is (E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID43010379
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name(E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C25H32N2O7/c1-7-33-19-11-10-18(15-20(19)34-8-2)26-23(28)16-27(3)24(29)12-9-17-13-21(30-4)25(32-6)22(14-17)31-5/h9-15H,7-8,16H2,1-6H3,(H,26,28)/b12-9+
InChIKeyPJVPSEMRELLZLW-FMIVXFBMSA-N
XLogP3.62
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9493413
(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7936437
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9493497
(E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9440936
(E)-3-(2-chlorophenyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9438905
N-(3,4-diethoxyphenyl)-2-(3,4,5-trimethoxyanilino)acetamide
CID 55362391
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 9417145
(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30253911
(E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 9439176
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9418815
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 25162519
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-ethoxy-3-methoxyphenyl)-N-ethylprop-2-enamide
CID 24982975

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 43010379) is (E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OCC.
What is the InChIKey of (E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is PJVPSEMRELLZLW-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-7-33-19-11-10-18(15-20(19)34-8-2)26-23(28)16-27(3)24(29)12-9-17-13-21(30-4)25(32-6)22(14-17)31-5/h9-15H,7-8,16H2,1-6H3,(H,26,28)/b12-9+.
What are the key properties of (E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 472.54 g/mol, XLogP of 3.62, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 43010379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).