4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine

C15H20ClNO2 — CID 115062623

IUPAC4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine
SMILESClc1ccc2c(c1)COC(CC1CCNCC1)OC2
InChIInChI=1S/C15H20ClNO2/c16-14-2-1-12-9-18-15(19-10-13(12)8-14)7-11-3-5-17-6-4-11/h1-2,8,11,15,17H,3-7,9-10H2
InChIKeyDNDRWKLANIDOFX-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.10
Rot. Bonds2

About 4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine

4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine (PubChem CID 115062623) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine.

Molecular Properties

Compound Name4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine
PubChem CID115062623
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine
SMILESClc1ccc2c(c1)COC(CC1CCNCC1)OC2
InChIInChI=1S/C15H20ClNO2/c16-14-2-1-12-9-18-15(19-10-13(12)8-14)7-11-3-5-17-6-4-11/h1-2,8,11,15,17H,3-7,9-10H2
InChIKeyDNDRWKLANIDOFX-UHFFFAOYSA-N
XLogP3.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine?
The IUPAC name of 4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine (CID 115062623) is 4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine.
What is the SMILES notation for 4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine?
The canonical SMILES for 4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine is Clc1ccc2c(c1)COC(CC1CCNCC1)OC2.
What is the InChIKey of 4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine?
The InChIKey is DNDRWKLANIDOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c16-14-2-1-12-9-18-15(19-10-13(12)8-14)7-11-3-5-17-6-4-11/h1-2,8,11,15,17H,3-7,9-10H2.
What are the key properties of 4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine?
4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine has a molecular weight of 281.78 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-1,5-dihydro-2,4-benzodioxepin-3-yl)methyl]piperidine is sourced from PubChem (CID 115062623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).