4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride

C22H27ClN2O3 — CID 45261104

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccccc1
InChIInChI=1S/C22H26N2O3.ClH/c25-20(18-6-2-1-3-7-18)9-5-11-23-12-14-24(15-13-23)19-8-4-10-21-22(19)27-17-16-26-21;/h1-4,6-8,10H,5,9,11-17H2;1H
InChIKeyFRBMZXXTFUXQRU-UHFFFAOYSA-N
MW402.92 g/mol
LogP3.66
Rot. Bonds6

About 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride

4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride (PubChem CID 45261104) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride
PubChem CID45261104
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccccc1
InChIInChI=1S/C22H26N2O3.ClH/c25-20(18-6-2-1-3-7-18)9-5-11-23-12-14-24(15-13-23)19-8-4-10-21-22(19)27-17-16-26-21;/h1-4,6-8,10H,5,9,11-17H2;1H
InChIKeyFRBMZXXTFUXQRU-UHFFFAOYSA-N
XLogP3.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride 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

1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine
CID 132787
Flesinoxan
CID 57347
S 14489
CID 182595
Cyclohexanecarboxylic acid {2-[4-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl-]ethyl}-amide
CID 9799670
1-Biphenyl-3-ylmethyl-4-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-piperazine
CID 9932051
2-[4-[4-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 10047814
1-[3-(7-Bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine
CID 10338821
N-{2-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-ethyl}-4-fluoro-benzamide
CID 10430183
4-(Benzodioxan-5-yl)-1-[2-(ind-1-en-1-yl)-ethyl]-piperazine
CID 10451312
4-(3-fluorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 24887290
1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one
CID 24888184
N-{2-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-2,6-dimethyl-piperazin-1-yl]-ethyl}-4-fluoro-benzamide
CID 44336170

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride (CID 45261104) is 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride is Cl.O=C(CCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccccc1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride?
The InChIKey is FRBMZXXTFUXQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.ClH/c25-20(18-6-2-1-3-7-18)9-5-11-23-12-14-24(15-13-23)19-8-4-10-21-22(19)27-17-16-26-21;/h1-4,6-8,10H,5,9,11-17H2;1H.
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride?
4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride has a molecular weight of 402.92 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one;hydrochloride is sourced from PubChem (CID 45261104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).