4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile

C22H24ClN3O2 — CID 19375655

IUPAC4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile
SMILESN#CCC(CN1CCN(c2cc(Cl)cc3c2OCCO3)CC1)c1ccccc1
InChIInChI=1S/C22H24ClN3O2/c23-19-14-20(22-21(15-19)27-12-13-28-22)26-10-8-25(9-11-26)16-18(6-7-24)17-4-2-1-3-5-17/h1-5,14-15,18H,6,8-13,16H2
InChIKeyAQDYQTLRDPFUIU-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.93
Rot. Bonds5

About 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile

4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile (PubChem CID 19375655) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile.

Molecular Properties

Compound Name4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile
PubChem CID19375655
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile
SMILESN#CCC(CN1CCN(c2cc(Cl)cc3c2OCCO3)CC1)c1ccccc1
InChIInChI=1S/C22H24ClN3O2/c23-19-14-20(22-21(15-19)27-12-13-28-22)26-10-8-25(9-11-26)16-18(6-7-24)17-4-2-1-3-5-17/h1-5,14-15,18H,6,8-13,16H2
InChIKeyAQDYQTLRDPFUIU-UHFFFAOYSA-N
XLogP3.93
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile with MolForge

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Related Compounds

2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1-oxo-1,2-benzothiazol-3-one
CID 15962968
2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,2-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one;dihydrochloride
CID 162338787
5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile
CID 10158898
(1R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-1-phenylethanol
CID 2101809
2-[4-(2-chlorophenyl)piperazin-1-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 16673733
2-[2-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-6-chloro-3,4-dihydroisoquinolin-1-one
CID 19375643
7-chloro-5-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 90860259
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038
(1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol
CID 54104145
(1S,2R)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol
CID 70104206
5-chloro-2-[4-(2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62776920
4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile
CID 43086163

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile?
The IUPAC name of 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile (CID 19375655) is 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile.
What is the SMILES notation for 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile?
The canonical SMILES for 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile is N#CCC(CN1CCN(c2cc(Cl)cc3c2OCCO3)CC1)c1ccccc1.
What is the InChIKey of 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile?
The InChIKey is AQDYQTLRDPFUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c23-19-14-20(22-21(15-19)27-12-13-28-22)26-10-8-25(9-11-26)16-18(6-7-24)17-4-2-1-3-5-17/h1-5,14-15,18H,6,8-13,16H2.
What are the key properties of 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile?
4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile has a molecular weight of 397.91 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile is sourced from PubChem (CID 19375655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).