1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride

C21H27ClN2O3 — CID 45261096

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride
SMILESCl.c1ccc(OCCCN2CCN(c3cccc4c3OCCO4)CC2)cc1
InChIInChI=1S/C21H26N2O3.ClH/c1-2-6-18(7-3-1)24-15-5-10-22-11-13-23(14-12-22)19-8-4-9-20-21(19)26-17-16-25-20;/h1-4,6-9H,5,10-17H2;1H
InChIKeyNJWDIBGAQWGUSH-UHFFFAOYSA-N
MW390.91 g/mol
LogP3.47
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride (PubChem CID 45261096) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride
PubChem CID45261096
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride
SMILESCl.c1ccc(OCCCN2CCN(c3cccc4c3OCCO4)CC2)cc1
InChIInChI=1S/C21H26N2O3.ClH/c1-2-6-18(7-3-1)24-15-5-10-22-11-13-23(14-12-22)19-8-4-9-20-21(19)26-17-16-25-20;/h1-4,6-9H,5,10-17H2;1H
InChIKeyNJWDIBGAQWGUSH-UHFFFAOYSA-N
XLogP3.47
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride (CID 45261096) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride is Cl.c1ccc(OCCCN2CCN(c3cccc4c3OCCO4)CC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride?
The InChIKey is NJWDIBGAQWGUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.ClH/c1-2-6-18(7-3-1)24-15-5-10-22-11-13-23(14-12-22)19-8-4-9-20-21(19)26-17-16-25-20;/h1-4,6-9H,5,10-17H2;1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenoxypropyl)piperazine;hydrochloride is sourced from PubChem (CID 45261096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).