(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide

C21H20N2O5 — CID 28701335

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCO3)c(OCC)c1
InChIInChI=1S/C21H20N2O5/c1-3-25-17-7-5-14(19(11-17)26-4-2)9-15(12-22)21(24)23-16-6-8-18-20(10-16)28-13-27-18/h5-11H,3-4,13H2,1-2H3,(H,23,24)/b15-9+
InChIKeyJVCCHSRBFYUWIX-OQLLNIDSSA-N
MW380.40 g/mol
LogP3.76
Rot. Bonds7

About (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide (PubChem CID 28701335) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
PubChem CID28701335
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCO3)c(OCC)c1
InChIInChI=1S/C21H20N2O5/c1-3-25-17-7-5-14(19(11-17)26-4-2)9-15(12-22)21(24)23-16-6-8-18-20(10-16)28-13-27-18/h5-11H,3-4,13H2,1-2H3,(H,23,24)/b15-9+
InChIKeyJVCCHSRBFYUWIX-OQLLNIDSSA-N
XLogP3.76
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide
CID 126108559
2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 4806082
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 112979323
(E)-N-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 112979324
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879
(Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126381571
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126106524
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 6213541
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
CID 1494494
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 17268445
(E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7927639

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide (CID 28701335) is (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCO3)c(OCC)c1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide?
The InChIKey is JVCCHSRBFYUWIX-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-25-17-7-5-14(19(11-17)26-4-2)9-15(12-22)21(24)23-16-6-8-18-20(10-16)28-13-27-18/h5-11H,3-4,13H2,1-2H3,(H,23,24)/b15-9+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide has a molecular weight of 380.40 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 28701335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).