(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide

C18H21ClF2N2O3 — CID 49074153

IUPAC(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C18H21ClF2N2O3/c19-14-9-12(10-15-18(14)26-8-7-25-15)1-2-17(24)22-13-3-5-23(6-4-13)11-16(20)21/h1-2,9-10,13,16H,3-8,11H2,(H,22,24)/b2-1+
InChIKeyGKUZPZIJQBXRFZ-OWOJBTEDSA-N
MW386.83 g/mol
LogP2.97
Rot. Bonds5

About (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide (PubChem CID 49074153) has the molecular formula C18H21ClF2N2O3 and a molecular weight of 386.83 g/mol. Its IUPAC name is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide
PubChem CID49074153
Molecular FormulaC18H21ClF2N2O3
Molecular Weight386.83 g/mol
Exact Mass386.12
IUPAC Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C18H21ClF2N2O3/c19-14-9-12(10-15-18(14)26-8-7-25-15)1-2-17(24)22-13-3-5-23(6-4-13)11-16(20)21/h1-2,9-10,13,16H,3-8,11H2,(H,22,24)/b2-1+
InChIKeyGKUZPZIJQBXRFZ-OWOJBTEDSA-N
XLogP2.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 52.97
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

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide
CID 9427484
(E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 43030202
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-piperidin-1-ylprop-2-enamide
CID 9271994
(Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide
CID 98634365
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
CID 9180339
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 39754743
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 9402596
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
CID 51181007
N-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55591484
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224860

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide (CID 49074153) is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NC1CCN(CC(F)F)CC1.
What is the InChIKey of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide?
The InChIKey is GKUZPZIJQBXRFZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C18H21ClF2N2O3/c19-14-9-12(10-15-18(14)26-8-7-25-15)1-2-17(24)22-13-3-5-23(6-4-13)11-16(20)21/h1-2,9-10,13,16H,3-8,11H2,(H,22,24)/b2-1+.
What are the key properties of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide?
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide has a molecular weight of 386.83 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 49074153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).