(E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide

C19H17ClN2O4 — CID 110407406

IUPAC(E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17ClN2O4/c1-12(8-13-2-4-14(20)5-3-13)19(24)21-10-18(23)22-15-6-7-16-17(9-15)26-11-25-16/h2-9H,10-11H2,1H3,(H,21,24)(H,22,23)/b12-8+
InChIKeyHFDWRPUUWWEYOC-XYOKQWHBSA-N
MW372.81 g/mol
LogP3.23
Rot. Bonds5

About (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide

(E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide (PubChem CID 110407406) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide
PubChem CID110407406
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name(E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17ClN2O4/c1-12(8-13-2-4-14(20)5-3-13)19(24)21-10-18(23)22-15-6-7-16-17(9-15)26-11-25-16/h2-9H,10-11H2,1H3,(H,21,24)(H,22,23)/b12-8+
InChIKeyHFDWRPUUWWEYOC-XYOKQWHBSA-N
XLogP3.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.23
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

2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
CID 110370533
N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methylanilino)acetamide
CID 26439030
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)sulfonylamino]acetamide
CID 1210774
N-(1,3-benzodioxol-5-yl)-2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetamide
CID 18137507
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 2449031
N-(1,3-benzodioxol-5-yl)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]acetamide
CID 110615456
(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
CID 90355973
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylcarbamoylamino)acetamide
CID 110606306
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110606294
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 1148607
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide
CID 113000628

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide (CID 110407406) is (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide is C/C(=C\c1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide?
The InChIKey is HFDWRPUUWWEYOC-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-12(8-13-2-4-14(20)5-3-13)19(24)21-10-18(23)22-15-6-7-16-17(9-15)26-11-25-16/h2-9H,10-11H2,1H3,(H,21,24)(H,22,23)/b12-8+.
What are the key properties of (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide?
(E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide has a molecular weight of 372.81 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide is sourced from PubChem (CID 110407406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).