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

C18H15NO5 — CID 2163558

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO5/c20-18(6-3-12-1-4-14-16(7-12)23-10-21-14)19-9-13-2-5-15-17(8-13)24-11-22-15/h1-8H,9-11H2,(H,19,20)/b6-3+
InChIKeyHVURGXJLCPDJCM-ZZXKWVIFSA-N
MW325.32 g/mol
LogP2.47
Rot. Bonds4

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

(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide (PubChem CID 2163558) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide
PubChem CID2163558
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO5/c20-18(6-3-12-1-4-14-16(7-12)23-10-21-14)19-9-13-2-5-15-17(8-13)24-11-22-15/h1-8H,9-11H2,(H,19,20)/b6-3+
InChIKeyHVURGXJLCPDJCM-ZZXKWVIFSA-N
XLogP2.47
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide (CID 2163558) is (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide?
The InChIKey is HVURGXJLCPDJCM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H15NO5/c20-18(6-3-12-1-4-14-16(7-12)23-10-21-14)19-9-13-2-5-15-17(8-13)24-11-22-15/h1-8H,9-11H2,(H,19,20)/b6-3+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide has a molecular weight of 325.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 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-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide is sourced from PubChem (CID 2163558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).