3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide

C15H19NO5 — CID 76911058

IUPAC3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide
SMILESCOCC(O)CN(C)C(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO5/c1-16(8-12(17)9-19-2)15(18)6-4-11-3-5-13-14(7-11)21-10-20-13/h3-7,12,17H,8-10H2,1-2H3
InChIKeyYRZPQFOXIJSPOQ-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.89
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide (PubChem CID 76911058) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide
PubChem CID76911058
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide
SMILESCOCC(O)CN(C)C(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO5/c1-16(8-12(17)9-19-2)15(18)6-4-11-3-5-13-14(7-11)21-10-20-13/h3-7,12,17H,8-10H2,1-2H3
InChIKeyYRZPQFOXIJSPOQ-UHFFFAOYSA-N
XLogP0.89
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.89
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

methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-methylamino]acetate
CID 43407445
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 76911218
(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol
CID 145453443
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-butyl-N-methylpenta-2,4-dienamide
CID 53302838
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide
CID 9227951
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 78956410
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899054
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972753

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide (CID 76911058) is 3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide is COCC(O)CN(C)C(=O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide?
The InChIKey is YRZPQFOXIJSPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-16(8-12(17)9-19-2)15(18)6-4-11-3-5-13-14(7-11)21-10-20-13/h3-7,12,17H,8-10H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide has a molecular weight of 293.32 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide is sourced from PubChem (CID 76911058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).