5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C21H23NO5 — CID 24544796

IUPAC5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESC=CCOc1ccc(CN(C)C(=O)c2cc(OC)c3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23NO5/c1-4-9-25-17-7-5-15(6-8-17)14-22(2)21(23)16-12-18(24-3)20-19(13-16)26-10-11-27-20/h4-8,12-13H,1,9-11,14H2,2-3H3
InChIKeyOECCGRQLYAPYDU-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.30
Rot. Bonds7

About 5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 24544796) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID24544796
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESC=CCOc1ccc(CN(C)C(=O)c2cc(OC)c3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23NO5/c1-4-9-25-17-7-5-15(6-8-17)14-22(2)21(23)16-12-18(24-3)20-19(13-16)26-10-11-27-20/h4-8,12-13H,1,9-11,14H2,2-3H3
InChIKeyOECCGRQLYAPYDU-UHFFFAOYSA-N
XLogP3.30
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3,5-dimethoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
CID 9090762
5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 51201405
1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methoxyphenyl)ethanone
CID 91973509
N-[(4-ethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34865342
N-[2-(4-butoxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55752152
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 35238757
N-cyclopropyl-5-methoxy-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9479276
N-benzyl-3-methoxy-N-methyl-4-prop-2-enoxybenzamide
CID 134016517
N-(3-amino-2,2-dimethylpropyl)-5-methoxy-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119656792
5-methoxy-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9374583
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062402
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067061

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 24544796) is 5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is C=CCOc1ccc(CN(C)C(=O)c2cc(OC)c3c(c2)OCCO3)cc1.
What is the InChIKey of 5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is OECCGRQLYAPYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-9-25-17-7-5-15(6-8-17)14-22(2)21(23)16-12-18(24-3)20-19(13-16)26-10-11-27-20/h4-8,12-13H,1,9-11,14H2,2-3H3.
What are the key properties of 5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 24544796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).