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

C19H17NO5 — CID 17416536

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCC1COc2ccccc2O1
InChIInChI=1S/C19H17NO5/c21-19(8-6-13-5-7-16-18(9-13)24-12-23-16)20-10-14-11-22-15-3-1-2-4-17(15)25-14/h1-9,14H,10-12H2,(H,20,21)/b8-6+
InChIKeySMMCJVQNBZTOEM-SOFGYWHQSA-N
MW339.35 g/mol
LogP2.38
Rot. Bonds4

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

(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide (PubChem CID 17416536) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
PubChem CID17416536
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCC1COc2ccccc2O1
InChIInChI=1S/C19H17NO5/c21-19(8-6-13-5-7-16-18(9-13)24-12-23-16)20-10-14-11-22-15-3-1-2-4-17(15)25-14/h1-9,14H,10-12H2,(H,20,21)/b8-6+
InChIKeySMMCJVQNBZTOEM-SOFGYWHQSA-N
XLogP2.38
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 ≤ 52.38
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-(1,3-benzodioxol-5-yl)-N-(oxiran-2-ylmethyl)prop-2-enamide
CID 102548477
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7433298
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylprop-2-enamide
CID 5337464
methyl 4-[(E)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 8872413
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 725844
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(furan-2-yl)prop-2-enamide
CID 3145411
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide
CID 51895170
3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
CID 4785178
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905601
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 16563181

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide (CID 17416536) is (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCC1COc2ccccc2O1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide?
The InChIKey is SMMCJVQNBZTOEM-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H17NO5/c21-19(8-6-13-5-7-16-18(9-13)24-12-23-16)20-10-14-11-22-15-3-1-2-4-17(15)25-14/h1-9,14H,10-12H2,(H,20,21)/b8-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide has a molecular weight of 339.35 g/mol, XLogP of 2.38, 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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 17416536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).