3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide

C15H17NO4 — CID 76994597

IUPAC3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)NCC(O)C1CC1
InChIInChI=1S/C15H17NO4/c17-12(11-3-4-11)8-16-15(18)6-2-10-1-5-13-14(7-10)20-9-19-13/h1-2,5-7,11-12,17H,3-4,8-9H2,(H,16,18)
InChIKeySVHCNUXCXBVKFE-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.32
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide (PubChem CID 76994597) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
PubChem CID76994597
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)NCC(O)C1CC1
InChIInChI=1S/C15H17NO4/c17-12(11-3-4-11)8-16-15(18)6-2-10-1-5-13-14(7-10)20-9-19-13/h1-2,5-7,11-12,17H,3-4,8-9H2,(H,16,18)
InChIKeySVHCNUXCXBVKFE-UHFFFAOYSA-N
XLogP1.32
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114116
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112808
(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-phenylpropyl)prop-2-enamide
CID 43010791
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxiran-2-ylmethyl)prop-2-enamide
CID 102548477
3-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 7041597
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457
(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
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 725844
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide (CID 76994597) is 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)NCC(O)C1CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide?
The InChIKey is SVHCNUXCXBVKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-12(11-3-4-11)8-16-15(18)6-2-10-1-5-13-14(7-10)20-9-19-13/h1-2,5-7,11-12,17H,3-4,8-9H2,(H,16,18).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide has a molecular weight of 275.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 76994597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).