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

C21H23ClN2O3 — CID 8937857

IUPAC(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide
SMILESCN(C)C[C@@H](NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C21H23ClN2O3/c1-24(2)14-18(16-6-4-3-5-7-16)23-20(25)9-8-15-12-17(22)21-19(13-15)26-10-11-27-21/h3-9,12-13,18H,10-11,14H2,1-2H3,(H,23,25)/b9-8+/t18-/m1/s1
InChIKeyIVAKUYCYRKPZGK-GFOMBABLSA-N
MW386.88 g/mol
LogP3.54
Rot. Bonds6

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

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide (PubChem CID 8937857) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide
PubChem CID8937857
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide
SMILESCN(C)C[C@@H](NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C21H23ClN2O3/c1-24(2)14-18(16-6-4-3-5-7-16)23-20(25)9-8-15-12-17(22)21-19(13-15)26-10-11-27-21/h3-9,12-13,18H,10-11,14H2,1-2H3,(H,23,25)/b9-8+/t18-/m1/s1
InChIKeyIVAKUYCYRKPZGK-GFOMBABLSA-N
XLogP3.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.54
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-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 24504338
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 55363153
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
CID 9149941
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
CID 9180339
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8835462
(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)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 9398453
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9426614
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
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide (CID 8937857) is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide is CN(C)C[C@@H](NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide?
The InChIKey is IVAKUYCYRKPZGK-GFOMBABLSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-24(2)14-18(16-6-4-3-5-7-16)23-20(25)9-8-15-12-17(22)21-19(13-15)26-10-11-27-21/h3-9,12-13,18H,10-11,14H2,1-2H3,(H,23,25)/b9-8+/t18-/m1/s1.
What are the key properties of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide?
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide has a molecular weight of 386.88 g/mol, XLogP of 3.54, 6 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-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 8937857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).