azepane;cyclohexane;ethane;oxane;piperidine

C30H70N2O — CID 165096040

IUPACazepane;cyclohexane;ethane;oxane;piperidine
SMILESC1CCCCC1.C1CCCNCC1.C1CCNCC1.C1CCOCC1.CC.CC.CC.CC
InChIInChI=1S/C6H13N.C6H12.C5H11N.C5H10O.4C2H6/c1-2-4-6-7-5-3-1;3*1-2-4-6-5-3-1;4*1-2/h7H,1-6H2;1-6H2;6H,1-5H2;1-5H2;4*1-2H3
InChIKeyXNFYDRNKUAKNAA-UHFFFAOYSA-N
MW474.90 g/mol
LogP9.54
Rot. Bonds

About azepane;cyclohexane;ethane;oxane;piperidine

azepane;cyclohexane;ethane;oxane;piperidine (PubChem CID 165096040) has the molecular formula C30H70N2O and a molecular weight of 474.90 g/mol. Its IUPAC name is azepane;cyclohexane;ethane;oxane;piperidine.

Molecular Properties

Compound Nameazepane;cyclohexane;ethane;oxane;piperidine
PubChem CID165096040
Molecular FormulaC30H70N2O
Molecular Weight474.90 g/mol
Exact Mass474.55
IUPAC Nameazepane;cyclohexane;ethane;oxane;piperidine
SMILESC1CCCCC1.C1CCCNCC1.C1CCNCC1.C1CCOCC1.CC.CC.CC.CC
InChIInChI=1S/C6H13N.C6H12.C5H11N.C5H10O.4C2H6/c1-2-4-6-7-5-3-1;3*1-2-4-6-5-3-1;4*1-2/h7H,1-6H2;1-6H2;6H,1-5H2;1-5H2;4*1-2H3
InChIKeyXNFYDRNKUAKNAA-UHFFFAOYSA-N
XLogP9.54
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.90
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

azepane;ethane;molecular hydrogen;oxepane
CID 145351859
azepane;azocane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;oxepane;oxocane
CID 157321050
cyclopentane;oxolane;pyrrolidine
CID 161204353
cyclohexane;cyclopentane;cyclopropane;oxane;oxetane;oxolane;pyrrolidine
CID 161075401
1-oxa-4,16-diazacyclohenicosane
CID 66747485
morpholine;oxane;piperidine
CID 143301989
oxane;piperazine
CID 20521858
ethane;pyrrolidine;hydrofluoride
CID 143607064
1-oxa-3,12-diazacycloheptadecane
CID 174945587
cyclohexane;cyclopentane;oxane;oxolane;tris(piperidine);bis(pyrrolidine);thiane;thiolane
CID 159787478
morpholine;piperidine;propane
CID 144636316
morpholine;pyrrolidine
CID 159577273

Frequently Asked Questions

What is the IUPAC name of azepane;cyclohexane;ethane;oxane;piperidine?
The IUPAC name of azepane;cyclohexane;ethane;oxane;piperidine (CID 165096040) is azepane;cyclohexane;ethane;oxane;piperidine.
What is the SMILES notation for azepane;cyclohexane;ethane;oxane;piperidine?
The canonical SMILES for azepane;cyclohexane;ethane;oxane;piperidine is C1CCCCC1.C1CCCNCC1.C1CCNCC1.C1CCOCC1.CC.CC.CC.CC.
What is the InChIKey of azepane;cyclohexane;ethane;oxane;piperidine?
The InChIKey is XNFYDRNKUAKNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C6H12.C5H11N.C5H10O.4C2H6/c1-2-4-6-7-5-3-1;3*1-2-4-6-5-3-1;4*1-2/h7H,1-6H2;1-6H2;6H,1-5H2;1-5H2;4*1-2H3.
What are the key properties of azepane;cyclohexane;ethane;oxane;piperidine?
azepane;cyclohexane;ethane;oxane;piperidine has a molecular weight of 474.90 g/mol, XLogP of 9.54, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;cyclohexane;ethane;oxane;piperidine is sourced from PubChem (CID 165096040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).