2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide

C20H18N2O3 — CID 4809597

IUPAC2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)C(C#N)=Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H18N2O3/c1-2-14-3-6-17(7-4-14)22-20(23)16(13-21)11-15-5-8-18-19(12-15)25-10-9-24-18/h3-8,11-12H,2,9-10H2,1H3,(H,22,23)
InChIKeyDRHMXAKGSFZIGO-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.57
Rot. Bonds4

About 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide

2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide (PubChem CID 4809597) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide
PubChem CID4809597
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)C(C#N)=Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H18N2O3/c1-2-14-3-6-17(7-4-14)22-20(23)16(13-21)11-15-5-8-18-19(12-15)25-10-9-24-18/h3-8,11-12H,2,9-10H2,1H3,(H,22,23)
InChIKeyDRHMXAKGSFZIGO-UHFFFAOYSA-N
XLogP3.57
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.57
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

4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
CID 2118965
(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
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6214101
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)prop-2-enamide
CID 2713584
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 2378159
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2188278
N-(3-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7044224
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 6213541
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylprop-2-enamide
CID 2688837
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 6286554
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide (CID 4809597) is 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide is CCc1ccc(NC(=O)C(C#N)=Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide?
The InChIKey is DRHMXAKGSFZIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-2-14-3-6-17(7-4-14)22-20(23)16(13-21)11-15-5-8-18-19(12-15)25-10-9-24-18/h3-8,11-12H,2,9-10H2,1H3,(H,22,23).
What are the key properties of 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide?
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide has a molecular weight of 334.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 4809597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).