4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide

C21H22N2O4 — CID 8966120

IUPAC4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)/C=C/c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H22N2O4/c1-22-21(25)17-7-3-16(4-8-17)14-23(2)20(24)10-6-15-5-9-18-19(13-15)27-12-11-26-18/h3-10,13H,11-12,14H2,1-2H3,(H,22,25)/b10-6+
InChIKeyFNGYITAEMGGEPK-UXBLZVDNSA-N
MW366.42 g/mol
LogP2.49
Rot. Bonds5

About 4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide

4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 8966120) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID8966120
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)/C=C/c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H22N2O4/c1-22-21(25)17-7-3-16(4-8-17)14-23(2)20(24)10-6-15-5-9-18-19(13-15)27-12-11-26-18/h3-10,13H,11-12,14H2,1-2H3,(H,22,25)/b10-6+
InChIKeyFNGYITAEMGGEPK-UXBLZVDNSA-N
XLogP2.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 8966054
4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(methyl)amino]methyl]-N-methylbenzamide
CID 27538033
4-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967943
4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966787
4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966743
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972753
4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967218
4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966182
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-N-methylprop-2-enamide
CID 54468623
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 39920215
4-[[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967021
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 78775883

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide (CID 8966120) is 4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)C(=O)/C=C/c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is FNGYITAEMGGEPK-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-22-21(25)17-7-3-16(4-8-17)14-23(2)20(24)10-6-15-5-9-18-19(13-15)27-12-11-26-18/h3-10,13H,11-12,14H2,1-2H3,(H,22,25)/b10-6+.
What are the key properties of 4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 366.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 8966120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).