N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide

C20H21NO4 — CID 2852148

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NC(C)C2COc3ccccc3O2)cc1
InChIInChI=1S/C20H21NO4/c1-3-12-23-16-10-8-15(9-11-16)20(22)21-14(2)19-13-24-17-6-4-5-7-18(17)25-19/h3-11,14,19H,1,12-13H2,2H3,(H,21,22)
InChIKeyMSNMEVMJLUCFLP-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.21
Rot. Bonds6

About N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide

N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide (PubChem CID 2852148) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide
PubChem CID2852148
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NC(C)C2COc3ccccc3O2)cc1
InChIInChI=1S/C20H21NO4/c1-3-12-23-16-10-8-15(9-11-16)20(22)21-14(2)19-13-24-17-6-4-5-7-18(17)25-19/h3-11,14,19H,1,12-13H2,2H3,(H,21,22)
InChIKeyMSNMEVMJLUCFLP-UHFFFAOYSA-N
XLogP3.21
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide
CID 1120176
N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide
CID 1120179
N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-propoxybenzamide
CID 7105997
4-butoxy-N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide
CID 7117730
4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide
CID 7117731
N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxy-4-propoxybenzamide
CID 7431196
N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-methoxy-4-propoxybenzamide
CID 3135712
N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-phenoxypropanamide
CID 746117
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]furan-2-carboxamide
CID 878326
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]decanediamide
CID 7564254
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 1212099
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]acetamide
CID 3135715

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide (CID 2852148) is N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)NC(C)C2COc3ccccc3O2)cc1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide?
The InChIKey is MSNMEVMJLUCFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-12-23-16-10-8-15(9-11-16)20(22)21-14(2)19-13-24-17-6-4-5-7-18(17)25-19/h3-11,14,19H,1,12-13H2,2H3,(H,21,22).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide has a molecular weight of 339.39 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 2852148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).