N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide

C13H15NO4 — CID 169466691

IUPACN-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
SMILESCOc1cc(C=CCNC(C)=O)cc2c1OCO2
InChIInChI=1S/C13H15NO4/c1-9(15)14-5-3-4-10-6-11(16-2)13-12(7-10)17-8-18-13/h3-4,6-7H,5,8H2,1-2H3,(H,14,15)
InChIKeyYFJYVUTTZIMBLC-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.57
Rot. Bonds4

About N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide

N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide (PubChem CID 169466691) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
PubChem CID169466691
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC NameN-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
SMILESCOc1cc(C=CCNC(C)=O)cc2c1OCO2
InChIInChI=1S/C13H15NO4/c1-9(15)14-5-3-4-10-6-11(16-2)13-12(7-10)17-8-18-13/h3-4,6-7H,5,8H2,1-2H3,(H,14,15)
InChIKeyYFJYVUTTZIMBLC-UHFFFAOYSA-N
XLogP1.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169465574
(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
CID 103200055
2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol
CID 71459992
N-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]acetamide
CID 169465296
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301
2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline
CID 6311286
N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide
CID 170831324
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331
(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255
(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9448452
(E)-1-[4-(dimethylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8685229

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide (CID 169466691) is N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide is COc1cc(C=CCNC(C)=O)cc2c1OCO2.
What is the InChIKey of N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide?
The InChIKey is YFJYVUTTZIMBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(15)14-5-3-4-10-6-11(16-2)13-12(7-10)17-8-18-13/h3-4,6-7H,5,8H2,1-2H3,(H,14,15).
What are the key properties of N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide?
N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide has a molecular weight of 249.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 169466691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).