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

C15H13NO4 — CID 878107

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13NO4/c17-15(6-4-12-2-1-7-18-12)16-9-11-3-5-13-14(8-11)20-10-19-13/h1-8H,9-10H2,(H,16,17)/b6-4+
InChIKeyDUBNFGOONLXJAJ-GQCTYLIASA-N
MW271.27 g/mol
LogP2.34
Rot. Bonds4

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

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)prop-2-enamide (PubChem CID 878107) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)prop-2-enamide
PubChem CID878107
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13NO4/c17-15(6-4-12-2-1-7-18-12)16-9-11-3-5-13-14(8-11)20-10-19-13/h1-8H,9-10H2,(H,16,17)/b6-4+
InChIKeyDUBNFGOONLXJAJ-GQCTYLIASA-N
XLogP2.34
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide
CID 22831877
N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
N-cyclohexyl-1,3-benzodioxole-5-carboxamide
CID 669586
Pyrrolidine, 1-(1,3-benzodioxol-5-ylcarbonyl)-
CID 785832
N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 2306549
N-2-Propen-1-yl-1,3-benzodioxole-5-carboxamide
CID 47452
N-((2H-1,3-Benzodioxol-5-yl)methyl)ethanimidic acid
CID 290549
(2E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 674786
N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 703899
N-(1,3-benzodioxol-5-ylmethyl)-5-bromofuran-2-carboxamide
CID 728785
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide
CID 789880
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzamide
CID 790127

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)prop-2-enamide (CID 878107) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)prop-2-enamide is O=C(/C=C/c1ccco1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)prop-2-enamide?
The InChIKey is DUBNFGOONLXJAJ-GQCTYLIASA-N. The full InChI is InChI=1S/C15H13NO4/c17-15(6-4-12-2-1-7-18-12)16-9-11-3-5-13-14(8-11)20-10-19-13/h1-8H,9-10H2,(H,16,17)/b6-4+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)prop-2-enamide has a molecular weight of 271.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 878107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).