(E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one

C22H23ClN2O3 — CID 9402331

IUPAC(E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H23ClN2O3/c23-19-14-18(15-20-22(19)28-13-12-27-20)6-7-21(26)25-10-8-24(9-11-25)16-17-4-2-1-3-5-17/h1-7,14-15H,8-13,16H2/b7-6+
InChIKeyJXJOJXDUQJBGHR-VOTSOKGWSA-N
MW398.89 g/mol
LogP3.47
Rot. Bonds4

About (E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one

(E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one (PubChem CID 9402331) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is (E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
PubChem CID9402331
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name(E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H23ClN2O3/c23-19-14-18(15-20-22(19)28-13-12-27-20)6-7-21(26)25-10-8-24(9-11-25)16-17-4-2-1-3-5-17/h1-7,14-15H,8-13,16H2/b7-6+
InChIKeyJXJOJXDUQJBGHR-VOTSOKGWSA-N
XLogP3.47
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226690
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
CID 68518370
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 17489474
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(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
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 39758995
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9207297
1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794675
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 141229851

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one (CID 9402331) is (E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one is O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
The InChIKey is JXJOJXDUQJBGHR-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c23-19-14-18(15-20-22(19)28-13-12-27-20)6-7-21(26)25-10-8-24(9-11-25)16-17-4-2-1-3-5-17/h1-7,14-15H,8-13,16H2/b7-6+.
What are the key properties of (E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
(E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one has a molecular weight of 398.89 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one is sourced from PubChem (CID 9402331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).