N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide

C21H23NO5 — CID 24683432

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
SMILESC=CCc1ccc(OCC(=O)Nc2ccc3c(c2)OCCCO3)c(OC)c1
InChIInChI=1S/C21H23NO5/c1-3-5-15-6-8-17(19(12-15)24-2)27-14-21(23)22-16-7-9-18-20(13-16)26-11-4-10-25-18/h3,6-9,12-13H,1,4-5,10-11,14H2,2H3,(H,22,23)
InChIKeyVKQBBBOWJLJYSE-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.60
Rot. Bonds7

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide (PubChem CID 24683432) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
PubChem CID24683432
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
SMILESC=CCc1ccc(OCC(=O)Nc2ccc3c(c2)OCCCO3)c(OC)c1
InChIInChI=1S/C21H23NO5/c1-3-5-15-6-8-17(19(12-15)24-2)27-14-21(23)22-16-7-9-18-20(13-16)26-11-4-10-25-18/h3,6-9,12-13H,1,4-5,10-11,14H2,2H3,(H,22,23)
InChIKeyVKQBBBOWJLJYSE-UHFFFAOYSA-N
XLogP3.60
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyano-2-methoxyphenoxy)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 16511665
N-(4-ethoxyphenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 26915649
S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529727
N,N-diethyl-4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzamide
CID 8503813
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 42394257
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenoxy)acetamide
CID 17439785
2-(2-methoxy-4-prop-2-enylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 26086828
N-(3-ethynylphenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 30779256
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide
CID 7706594
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-enylphenoxy)acetamide
CID 7707153
2-(2-methoxy-4-prop-2-enylphenoxy)acetohydrazide
CID 764178
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide
CID 26712228

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide (CID 24683432) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide is C=CCc1ccc(OCC(=O)Nc2ccc3c(c2)OCCCO3)c(OC)c1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide?
The InChIKey is VKQBBBOWJLJYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-3-5-15-6-8-17(19(12-15)24-2)27-14-21(23)22-16-7-9-18-20(13-16)26-11-4-10-25-18/h3,6-9,12-13H,1,4-5,10-11,14H2,2H3,(H,22,23).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide has a molecular weight of 369.42 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide is sourced from PubChem (CID 24683432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).