(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide

C14H15NO4 — CID 87135324

IUPAC(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)NCCO
InChIInChI=1S/C14H15NO4/c16-8-7-15-14(17)4-2-1-3-11-5-6-12-13(9-11)19-10-18-12/h1-6,9,16H,7-8,10H2,(H,15,17)/b3-1+,4-2+
InChIKeyUQCPLODUTOTEGF-ZPUQHVIOSA-N
MW261.28 g/mol
LogP1.09
Rot. Bonds5

About (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide (PubChem CID 87135324) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide
PubChem CID87135324
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)NCCO
InChIInChI=1S/C14H15NO4/c16-8-7-15-14(17)4-2-1-3-11-5-6-12-13(9-11)19-10-18-12/h1-6,9,16H,7-8,10H2,(H,15,17)/b3-1+,4-2+
InChIKeyUQCPLODUTOTEGF-ZPUQHVIOSA-N
XLogP1.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)penta-2,4-dienamide
CID 101018068
(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
(2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid
CID 24832825
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)penta-2,4-dienamide
CID 45482114
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
5-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylpenta-2,4-dienamide
CID 87362285

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide (CID 87135324) is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide is O=C(/C=C/C=C/c1ccc2c(c1)OCO2)NCCO.
What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide?
The InChIKey is UQCPLODUTOTEGF-ZPUQHVIOSA-N. The full InChI is InChI=1S/C14H15NO4/c16-8-7-15-14(17)4-2-1-3-11-5-6-12-13(9-11)19-10-18-12/h1-6,9,16H,7-8,10H2,(H,15,17)/b3-1+,4-2+.
What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide?
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide has a molecular weight of 261.28 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide is sourced from PubChem (CID 87135324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).