(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

C20H21NO5 — CID 1122694

IUPAC(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C20H21NO5/c1-3-24-16-7-4-14(12-18(16)23-2)5-9-20(22)21-15-6-8-17-19(13-15)26-11-10-25-17/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,22)/b9-5+
InChIKeyWVCHYSXMGRVNSA-WEVVVXLNSA-N
MW355.39 g/mol
LogP3.52
Rot. Bonds6

About (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 1122694) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID1122694
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C20H21NO5/c1-3-24-16-7-4-14(12-18(16)23-2)5-9-20(22)21-15-6-8-17-19(13-15)26-11-10-25-17/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,22)/b9-5+
InChIKeyWVCHYSXMGRVNSA-WEVVVXLNSA-N
XLogP3.52
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 31403059
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-ethoxy-3-methoxyphenyl)-N-ethylprop-2-enamide
CID 24982975
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 4132327
N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433192
N-[4-(dimethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5183388
N-[4-(diethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5183385
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 39953622
(E)-N-(4-aminophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 28854464
(E)-N-(3-chloro-4-methoxyphenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5449139
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 24978992

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (CID 1122694) is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is WVCHYSXMGRVNSA-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H21NO5/c1-3-24-16-7-4-14(12-18(16)23-2)5-9-20(22)21-15-6-8-17-19(13-15)26-11-10-25-17/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,22)/b9-5+.
What are the key properties of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 355.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1122694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).