(E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide

C20H21NO5 — CID 71801511

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N(Cc1ccco1)C1CCOCC1
InChIInChI=1S/C20H21NO5/c22-20(6-4-15-3-5-18-19(12-15)26-14-25-18)21(13-17-2-1-9-24-17)16-7-10-23-11-8-16/h1-6,9,12,16H,7-8,10-11,13-14H2/b6-4+
InChIKeySJAOHOQAYGSHMD-GQCTYLIASA-N
MW355.39 g/mol
LogP3.23
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide (PubChem CID 71801511) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide
PubChem CID71801511
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N(Cc1ccco1)C1CCOCC1
InChIInChI=1S/C20H21NO5/c22-20(6-4-15-3-5-18-19(12-15)26-14-25-18)21(13-17-2-1-9-24-17)16-7-10-23-11-8-16/h1-6,9,12,16H,7-8,10-11,13-14H2/b6-4+
InChIKeySJAOHOQAYGSHMD-GQCTYLIASA-N
XLogP3.23
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
CID 90607056
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 90554750
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-2-ylmethyl)prop-2-enamide
CID 67516457
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 8850492
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3433782
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 19004615
N-(furan-2-ylmethyl)-2,2-dimethyl-N-(oxan-4-yl)propanamide
CID 121131278
3-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-1-(furan-2-ylmethyl)urea
CID 38213350
(E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
CID 6278984
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780656
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
CID 51287153
(E)-N-[2-(dimethylamino)ethyl]-3-(furan-2-yl)-N-(oxan-4-yl)prop-2-enamide
CID 90606971

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide (CID 71801511) is (E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)N(Cc1ccco1)C1CCOCC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide?
The InChIKey is SJAOHOQAYGSHMD-GQCTYLIASA-N. The full InChI is InChI=1S/C20H21NO5/c22-20(6-4-15-3-5-18-19(12-15)26-14-25-18)21(13-17-2-1-9-24-17)16-7-10-23-11-8-16/h1-6,9,12,16H,7-8,10-11,13-14H2/b6-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide has a molecular weight of 355.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide is sourced from PubChem (CID 71801511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).