(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide

C14H17NO3 — CID 97170611

IUPAC(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
SMILESC/C=C/C(=O)N[C@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17NO3/c1-3-4-14(16)15-10(2)11-5-6-12-13(9-11)18-8-7-17-12/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)/b4-3+/t10-/m1/s1
InChIKeyADJLYUKGFXQIBH-HMDXOVGESA-N
MW247.29 g/mol
LogP2.21
Rot. Bonds3

About (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide

(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide (PubChem CID 97170611) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
PubChem CID97170611
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
SMILESC/C=C/C(=O)N[C@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17NO3/c1-3-4-14(16)15-10(2)11-5-6-12-13(9-11)18-8-7-17-12/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)/b4-3+/t10-/m1/s1
InChIKeyADJLYUKGFXQIBH-HMDXOVGESA-N
XLogP2.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid
CID 60941138
3-(2-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 55360438
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methoxypropanamide
CID 115588112
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propylurea
CID 29024804
(E)-3-(5-bromo-2-methoxyphenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 55360634
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide
CID 113220566
1-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclopropane-1-carboxamide
CID 65463806
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pentanamide
CID 43708555
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide (CID 97170611) is (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide is C/C=C/C(=O)N[C@H](C)c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide?
The InChIKey is ADJLYUKGFXQIBH-HMDXOVGESA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-4-14(16)15-10(2)11-5-6-12-13(9-11)18-8-7-17-12/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)/b4-3+/t10-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide?
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide has a molecular weight of 247.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide is sourced from PubChem (CID 97170611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).