4-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine

C16H23NO2 — CID 117408332

IUPAC4-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
SMILESCc1cc2c(cc1CC1CCNCC1)OCCCO2
InChIInChI=1S/C16H23NO2/c1-12-9-15-16(19-8-2-7-18-15)11-14(12)10-13-3-5-17-6-4-13/h9,11,13,17H,2-8,10H2,1H3
InChIKeyGKZNLGNLIDBKHF-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.70
Rot. Bonds2

About 4-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine

4-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine (PubChem CID 117408332) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine.

Molecular Properties

Compound Name4-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
PubChem CID117408332
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
SMILESCc1cc2c(cc1CC1CCNCC1)OCCCO2
InChIInChI=1S/C16H23NO2/c1-12-9-15-16(19-8-2-7-18-15)11-14(12)10-13-3-5-17-6-4-13/h9,11,13,17H,2-8,10H2,1H3
InChIKeyGKZNLGNLIDBKHF-UHFFFAOYSA-N
XLogP2.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 82498563
4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117413201
4-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117408323
3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 84796209
1-[2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperazine
CID 117442969
3-[(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)methyl]piperidine
CID 117464049
2-chloro-4-methyl-5-(piperidin-4-ylmethyl)phenol
CID 84800081
4-[(5-chloro-2-methylphenyl)methyl]piperidine
CID 84688935
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
4,5-dimethyl-2-(piperidin-4-ylmethyl)phenol
CID 84786987
4-[(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117460260
1,4-bis(cyclohexylmethyl)-2,5-dimethylbenzene
CID 59821631

Frequently Asked Questions

What is the IUPAC name of 4-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine?
The IUPAC name of 4-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine (CID 117408332) is 4-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine.
What is the SMILES notation for 4-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine?
The canonical SMILES for 4-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine is Cc1cc2c(cc1CC1CCNCC1)OCCCO2.
What is the InChIKey of 4-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine?
The InChIKey is GKZNLGNLIDBKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-9-15-16(19-8-2-7-18-15)11-14(12)10-13-3-5-17-6-4-13/h9,11,13,17H,2-8,10H2,1H3.
What are the key properties of 4-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine?
4-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine has a molecular weight of 261.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine is sourced from PubChem (CID 117408332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).