(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide

C18H17NO5 — CID 11336383

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H17NO5/c20-14-4-1-13(9-15(14)21)7-8-19-18(22)6-3-12-2-5-16-17(10-12)24-11-23-16/h1-6,9-10,20-21H,7-8,11H2,(H,19,22)/b6-3+
InChIKeyKJPUDNTZEZBJCC-ZZXKWVIFSA-N
MW327.34 g/mol
LogP2.20
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide (PubChem CID 11336383) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
PubChem CID11336383
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H17NO5/c20-14-4-1-13(9-15(14)21)7-8-19-18(22)6-3-12-2-5-16-17(10-12)24-11-23-16/h1-6,9-10,20-21H,7-8,11H2,(H,19,22)/b6-3+
InChIKeyKJPUDNTZEZBJCC-ZZXKWVIFSA-N
XLogP2.20
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 896900
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 26594339
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 124585125
(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
(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
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 158723179
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
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-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115649605
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide (CID 11336383) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCCc1ccc(O)c(O)c1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide?
The InChIKey is KJPUDNTZEZBJCC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H17NO5/c20-14-4-1-13(9-15(14)21)7-8-19-18(22)6-3-12-2-5-16-17(10-12)24-11-23-16/h1-6,9-10,20-21H,7-8,11H2,(H,19,22)/b6-3+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide has a molecular weight of 327.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 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-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 11336383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).