4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

C20H20N2O4 — CID 134040641

IUPAC4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NC(C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H20N2O4/c1-13(16-8-9-17-18(11-16)26-12-25-17)22-19(23)10-5-14-3-6-15(7-4-14)20(24)21-2/h3-11,13H,12H2,1-2H3,(H,21,24)(H,22,23)/b10-5+
InChIKeyVVHCTGQVZCRFMX-BJMVGYQFSA-N
MW352.39 g/mol
LogP2.67
Rot. Bonds5

About 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 134040641) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID134040641
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NC(C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H20N2O4/c1-13(16-8-9-17-18(11-16)26-12-25-17)22-19(23)10-5-14-3-6-15(7-4-14)20(24)21-2/h3-11,13H,12H2,1-2H3,(H,21,24)(H,22,23)/b10-5+
InChIKeyVVHCTGQVZCRFMX-BJMVGYQFSA-N
XLogP2.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43010635
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 91189294
3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide
CID 55748373
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide
CID 113220566
(E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide
CID 20744362
(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
CID 114389707
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
CID 97170611
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid
CID 60941138
4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46556383

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 134040641) is 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NC(C)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is VVHCTGQVZCRFMX-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13(16-8-9-17-18(11-16)26-12-25-17)22-19(23)10-5-14-3-6-15(7-4-14)20(24)21-2/h3-11,13H,12H2,1-2H3,(H,21,24)(H,22,23)/b10-5+.
What are the key properties of 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 352.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 134040641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).