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

C22H26ClN5O3 — CID 39540327

IUPAC(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H26ClN5O3/c23-18-15-17(16-19-21(18)31-14-13-30-19)3-4-20(29)24-7-2-8-27-9-11-28(12-10-27)22-25-5-1-6-26-22/h1,3-6,15-16H,2,7-14H2,(H,24,29)/b4-3+
InChIKeyWPUBIIAMDYPLGC-ONEGZZNKSA-N
MW443.94 g/mol
LogP2.24
Rot. Bonds7

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

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]prop-2-enamide (PubChem CID 39540327) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]prop-2-enamide
PubChem CID39540327
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H26ClN5O3/c23-18-15-17(16-19-21(18)31-14-13-30-19)3-4-20(29)24-7-2-8-27-9-11-28(12-10-27)22-25-5-1-6-26-22/h1,3-6,15-16H,2,7-14H2,(H,24,29)/b4-3+
InChIKeyWPUBIIAMDYPLGC-ONEGZZNKSA-N
XLogP2.24
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-hydroxyethyl)prop-2-enamide
CID 78794635
N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 34447783
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]prop-2-enamide
CID 41413083
(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-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163363
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
CID 51181007
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224860
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-piperidin-1-ylprop-2-enamide
CID 9271994
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
(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)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 9398740
(E)-3-(4-chlorophenyl)-N-[3-[4-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6034169

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]prop-2-enamide (CID 39540327) is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]prop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]prop-2-enamide?
The InChIKey is WPUBIIAMDYPLGC-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c23-18-15-17(16-19-21(18)31-14-13-30-19)3-4-20(29)24-7-2-8-27-9-11-28(12-10-27)22-25-5-1-6-26-22/h1,3-6,15-16H,2,7-14H2,(H,24,29)/b4-3+.
What are the key properties of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]prop-2-enamide?
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]prop-2-enamide has a molecular weight of 443.94 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 39540327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).