3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine

C16H23NO2 — CID 115062952

IUPAC3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine
SMILESCc1ccc2c(c1)COC(C)(C1CCCNC1)OC2
InChIInChI=1S/C16H23NO2/c1-12-5-6-13-10-18-16(2,19-11-14(13)8-12)15-4-3-7-17-9-15/h5-6,8,15,17H,3-4,7,9-11H2,1-2H3
InChIKeyRTIRFNVGVMARTB-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.76
Rot. Bonds1

About 3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine

3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine (PubChem CID 115062952) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine.

Molecular Properties

Compound Name3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine
PubChem CID115062952
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine
SMILESCc1ccc2c(c1)COC(C)(C1CCCNC1)OC2
InChIInChI=1S/C16H23NO2/c1-12-5-6-13-10-18-16(2,19-11-14(13)8-12)15-4-3-7-17-9-15/h5-6,8,15,17H,3-4,7,9-11H2,1-2H3
InChIKeyRTIRFNVGVMARTB-UHFFFAOYSA-N
XLogP2.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine?
The IUPAC name of 3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine (CID 115062952) is 3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine.
What is the SMILES notation for 3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine?
The canonical SMILES for 3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine is Cc1ccc2c(c1)COC(C)(C1CCCNC1)OC2.
What is the InChIKey of 3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine?
The InChIKey is RTIRFNVGVMARTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-5-6-13-10-18-16(2,19-11-14(13)8-12)15-4-3-7-17-9-15/h5-6,8,15,17H,3-4,7,9-11H2,1-2H3.
What are the key properties of 3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine?
3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine has a molecular weight of 261.37 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine is sourced from PubChem (CID 115062952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).