1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine

C16H24N2O2 — CID 95479293

IUPAC1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine
SMILESCC(C)(c1ccc2c(c1)OCCCO2)N1CCNCC1
InChIInChI=1S/C16H24N2O2/c1-16(2,18-8-6-17-7-9-18)13-4-5-14-15(12-13)20-11-3-10-19-14/h4-5,12,17H,3,6-11H2,1-2H3
InChIKeyMFPAPYBICUFZFB-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.99
Rot. Bonds2

About 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine (PubChem CID 95479293) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine
PubChem CID95479293
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine
SMILESCC(C)(c1ccc2c(c1)OCCCO2)N1CCNCC1
InChIInChI=1S/C16H24N2O2/c1-16(2,18-8-6-17-7-9-18)13-4-5-14-15(12-13)20-11-3-10-19-14/h4-5,12,17H,3,6-11H2,1-2H3
InChIKeyMFPAPYBICUFZFB-UHFFFAOYSA-N
XLogP1.99
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 95491466
2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide
CID 60997169
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803470
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpiperazine
CID 82086895
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
1-[2-(3,5-difluorophenyl)propan-2-yl]piperazine
CID 82292772
1-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]piperazine
CID 95480576
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803405
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol
CID 144811723
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol
CID 113437962
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine?
The IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine (CID 95479293) is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine is CC(C)(c1ccc2c(c1)OCCCO2)N1CCNCC1.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine?
The InChIKey is MFPAPYBICUFZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,18-8-6-17-7-9-18)13-4-5-14-15(12-13)20-11-3-10-19-14/h4-5,12,17H,3,6-11H2,1-2H3.
What are the key properties of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine?
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine has a molecular weight of 276.38 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine is sourced from PubChem (CID 95479293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).