N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide

C15H19NO4 — CID 121132366

IUPACN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide
SMILESC=CCCC(=O)NCCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO4/c1-2-3-4-15(18)16-8-7-12(17)11-5-6-13-14(9-11)20-10-19-13/h2,5-6,9,12,17H,1,3-4,7-8,10H2,(H,16,18)
InChIKeyODVNTNPASQQNKW-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.92
Rot. Bonds7

About N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide

N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide (PubChem CID 121132366) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide
PubChem CID121132366
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide
SMILESC=CCCC(=O)NCCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO4/c1-2-3-4-15(18)16-8-7-12(17)11-5-6-13-14(9-11)20-10-19-13/h2,5-6,9,12,17H,1,3-4,7-8,10H2,(H,16,18)
InChIKeyODVNTNPASQQNKW-UHFFFAOYSA-N
XLogP1.92
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide
CID 97042754
N'-(4-acetamidophenyl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]oxamide
CID 121132642
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-cyclopentyloxamide
CID 71804364
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea
CID 121132677
1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol
CID 82216448
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 121132637
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pyridine-2-carboxamide
CID 97106108
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]naphthalene-1-carboxamide
CID 121132420
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 97042822

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide (CID 121132366) is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide is C=CCCC(=O)NCCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide?
The InChIKey is ODVNTNPASQQNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-3-4-15(18)16-8-7-12(17)11-5-6-13-14(9-11)20-10-19-13/h2,5-6,9,12,17H,1,3-4,7-8,10H2,(H,16,18).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide?
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide has a molecular weight of 277.32 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide is sourced from PubChem (CID 121132366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).