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

C21H21FN2O4 — CID 2555715

IUPAC(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(4-fluorophenyl)prop-2-enamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4/c1-2-24(21(26)10-5-15-3-6-16(22)7-4-15)14-20(25)23-17-8-9-18-19(13-17)28-12-11-27-18/h3-10,13H,2,11-12,14H2,1H3,(H,23,25)/b10-5+
InChIKeyBMRGDANKOOKEDP-BJMVGYQFSA-N
MW384.41 g/mol
LogP3.10
Rot. Bonds6

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

(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 2555715) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(4-fluorophenyl)prop-2-enamide
PubChem CID2555715
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(4-fluorophenyl)prop-2-enamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4/c1-2-24(21(26)10-5-15-3-6-16(22)7-4-15)14-20(25)23-17-8-9-18-19(13-17)28-12-11-27-18/h3-10,13H,2,11-12,14H2,1H3,(H,23,25)/b10-5+
InChIKeyBMRGDANKOOKEDP-BJMVGYQFSA-N
XLogP3.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.10
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

Amg-9810
CID 680502
2,3-Dihydro-N-methyl-N-[2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl]-1,4-benzodioxin-6-carboxamide
CID 8001903
JNK3 inhibitor 3
CID 46911147
JNK3 inhibitor 2
CID 46911310
N-{2-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-ethyl}-4-fluoro-benzamide
CID 10430183
4-(3-fluorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 24887290
N-{2-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-2,6-dimethyl-piperazin-1-yl]-ethyl}-4-fluoro-benzamide
CID 44336170
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-ethoxybenzamide
CID 739217
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-propoxybenzamide
CID 2173748
CeMMEC13
CID 110694558
2-(5-butoxy-1-oxo-2-isoquinolinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 23640021
(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2176119

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-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(4-fluorophenyl)prop-2-enamide (CID 2555715) is (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(4-fluorophenyl)prop-2-enamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is BMRGDANKOOKEDP-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-2-24(21(26)10-5-15-3-6-16(22)7-4-15)14-20(25)23-17-8-9-18-19(13-17)28-12-11-27-18/h3-10,13H,2,11-12,14H2,1H3,(H,23,25)/b10-5+.
What are the key properties of (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 384.41 g/mol, XLogP of 3.10, 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-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2555715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).