(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide

C21H22N2O4 — CID 2450519

IUPAC(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-2-23(21(25)11-8-16-6-4-3-5-7-16)15-20(24)22-17-9-10-18-19(14-17)27-13-12-26-18/h3-11,14H,2,12-13,15H2,1H3,(H,22,24)/b11-8+
InChIKeyMOFPTJUKSGFTBR-DHZHZOJOSA-N
MW366.42 g/mol
LogP2.96
Rot. Bonds6

About (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide

(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide (PubChem CID 2450519) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
PubChem CID2450519
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-2-23(21(25)11-8-16-6-4-3-5-7-16)15-20(24)22-17-9-10-18-19(14-17)27-13-12-26-18/h3-11,14H,2,12-13,15H2,1H3,(H,22,24)/b11-8+
InChIKeyMOFPTJUKSGFTBR-DHZHZOJOSA-N
XLogP2.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide (CID 2450519) is (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide?
The InChIKey is MOFPTJUKSGFTBR-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-2-23(21(25)11-8-16-6-4-3-5-7-16)15-20(24)22-17-9-10-18-19(14-17)27-13-12-26-18/h3-11,14H,2,12-13,15H2,1H3,(H,22,24)/b11-8+.
What are the key properties of (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide?
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide has a molecular weight of 366.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide is sourced from PubChem (CID 2450519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).