1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenyl-4-propoxyheptyl)piperazine

C28H40N2O3 — CID 10411575

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenyl-4-propoxyheptyl)piperazine
SMILESCCCOC(CCC)C(CCN1CCN(c2cccc3c2OCCO3)CC1)c1ccccc1
InChIInChI=1S/C28H40N2O3/c1-3-9-26(31-20-4-2)24(23-10-6-5-7-11-23)14-15-29-16-18-30(19-17-29)25-12-8-13-27-28(25)33-22-21-32-27/h5-8,10-13,24,26H,3-4,9,14-22H2,1-2H3
InChIKeyZGQGPVAQBWJENT-UHFFFAOYSA-N
MW452.64 g/mol
LogP5.35
Rot. Bonds11

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenyl-4-propoxyheptyl)piperazine

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenyl-4-propoxyheptyl)piperazine (PubChem CID 10411575) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenyl-4-propoxyheptyl)piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenyl-4-propoxyheptyl)piperazine
PubChem CID10411575
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenyl-4-propoxyheptyl)piperazine
SMILESCCCOC(CCC)C(CCN1CCN(c2cccc3c2OCCO3)CC1)c1ccccc1
InChIInChI=1S/C28H40N2O3/c1-3-9-26(31-20-4-2)24(23-10-6-5-7-11-23)14-15-29-16-18-30(19-17-29)25-12-8-13-27-28(25)33-22-21-32-27/h5-8,10-13,24,26H,3-4,9,14-22H2,1-2H3
InChIKeyZGQGPVAQBWJENT-UHFFFAOYSA-N
XLogP5.35
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenyl-4-propoxyheptyl)piperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenyl-4-propoxyheptyl)piperazine (CID 10411575) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenyl-4-propoxyheptyl)piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenyl-4-propoxyheptyl)piperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenyl-4-propoxyheptyl)piperazine is CCCOC(CCC)C(CCN1CCN(c2cccc3c2OCCO3)CC1)c1ccccc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenyl-4-propoxyheptyl)piperazine?
The InChIKey is ZGQGPVAQBWJENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-3-9-26(31-20-4-2)24(23-10-6-5-7-11-23)14-15-29-16-18-30(19-17-29)25-12-8-13-27-28(25)33-22-21-32-27/h5-8,10-13,24,26H,3-4,9,14-22H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenyl-4-propoxyheptyl)piperazine?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-phenyl-4-propoxyheptyl)piperazine has a molecular weight of 452.64 g/mol, XLogP of 5.35, 11 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-phenyl-4-propoxyheptyl)piperazine is sourced from PubChem (CID 10411575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).