N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C19H17NO5 — CID 74513874

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO5/c21-19(20-11-14-2-5-16-18(10-14)25-12-24-16)6-3-13-1-4-15-17(9-13)23-8-7-22-15/h1-6,9-10H,7-8,11-12H2,(H,20,21)
InChIKeyVIQSZKRMIOVLSM-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.52
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 74513874) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID74513874
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO5/c21-19(20-11-14-2-5-16-18(10-14)25-12-24-16)6-3-13-1-4-15-17(9-13)23-8-7-22-15/h1-6,9-10H,7-8,11-12H2,(H,20,21)
InChIKeyVIQSZKRMIOVLSM-UHFFFAOYSA-N
XLogP2.52
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 74513874) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is VIQSZKRMIOVLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c21-19(20-11-14-2-5-16-18(10-14)25-12-24-16)6-3-13-1-4-15-17(9-13)23-8-7-22-15/h1-6,9-10H,7-8,11-12H2,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 339.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 74513874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).