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

C22H29ClN2O2 — CID 45261114

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(4-phenylbutyl)piperazine;hydrochloride
SMILESCl.c1ccc(CCCCN2CCN(c3cccc4c3OCCO4)CC2)cc1
InChIInChI=1S/C22H28N2O2.ClH/c1-2-7-19(8-3-1)9-4-5-12-23-13-15-24(16-14-23)20-10-6-11-21-22(20)26-18-17-25-21;/h1-3,6-8,10-11H,4-5,9,12-18H2;1H
InChIKeyJJYUDPPMKHICED-UHFFFAOYSA-N
MW388.94 g/mol
LogP4.02
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(4-phenylbutyl)piperazine;hydrochloride (PubChem CID 45261114) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(4-phenylbutyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(4-phenylbutyl)piperazine;hydrochloride
PubChem CID45261114
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(4-phenylbutyl)piperazine;hydrochloride
SMILESCl.c1ccc(CCCCN2CCN(c3cccc4c3OCCO4)CC2)cc1
InChIInChI=1S/C22H28N2O2.ClH/c1-2-7-19(8-3-1)9-4-5-12-23-13-15-24(16-14-23)20-10-6-11-21-22(20)26-18-17-25-21;/h1-3,6-8,10-11H,4-5,9,12-18H2;1H
InChIKeyJJYUDPPMKHICED-UHFFFAOYSA-N
XLogP4.02
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-phenylbutyl)piperazine;hydrochloride?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(4-phenylbutyl)piperazine;hydrochloride (CID 45261114) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(4-phenylbutyl)piperazine;hydrochloride.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(4-phenylbutyl)piperazine;hydrochloride?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(4-phenylbutyl)piperazine;hydrochloride is Cl.c1ccc(CCCCN2CCN(c3cccc4c3OCCO4)CC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(4-phenylbutyl)piperazine;hydrochloride?
The InChIKey is JJYUDPPMKHICED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.ClH/c1-2-7-19(8-3-1)9-4-5-12-23-13-15-24(16-14-23)20-10-6-11-21-22(20)26-18-17-25-21;/h1-3,6-8,10-11H,4-5,9,12-18H2;1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(4-phenylbutyl)piperazine;hydrochloride?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(4-phenylbutyl)piperazine;hydrochloride has a molecular weight of 388.94 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(4-phenylbutyl)piperazine;hydrochloride is sourced from PubChem (CID 45261114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).