(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide

C20H19NO6 — CID 121132457

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19NO6/c22-15(14-3-5-17-19(10-14)27-12-25-17)7-8-21-20(23)6-2-13-1-4-16-18(9-13)26-11-24-16/h1-6,9-10,15,22H,7-8,11-12H2,(H,21,23)/b6-2+
InChIKeyBILMQZYQDGBLGZ-QHHAFSJGSA-N
MW369.37 g/mol
LogP2.40
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide (PubChem CID 121132457) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
PubChem CID121132457
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19NO6/c22-15(14-3-5-17-19(10-14)27-12-25-17)7-8-21-20(23)6-2-13-1-4-16-18(9-13)26-11-24-16/h1-6,9-10,15,22H,7-8,11-12H2,(H,21,23)/b6-2+
InChIKeyBILMQZYQDGBLGZ-QHHAFSJGSA-N
XLogP2.40
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide
CID 121132458
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide
CID 71804550
(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
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114116
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 5350424
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide
CID 87135324
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide (CID 121132457) is (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide?
The InChIKey is BILMQZYQDGBLGZ-QHHAFSJGSA-N. The full InChI is InChI=1S/C20H19NO6/c22-15(14-3-5-17-19(10-14)27-12-25-17)7-8-21-20(23)6-2-13-1-4-16-18(9-13)26-11-24-16/h1-6,9-10,15,22H,7-8,11-12H2,(H,21,23)/b6-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide has a molecular weight of 369.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide is sourced from PubChem (CID 121132457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).