ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane

C18H29NO — CID 142479284

IUPACethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane
SMILESCC.Cc1ccc(C2CC2CN2CCCOCC2)cc1
InChIInChI=1S/C16H23NO.C2H6/c1-13-3-5-14(6-4-13)16-11-15(16)12-17-7-2-9-18-10-8-17;1-2/h3-6,15-16H,2,7-12H2,1H3;1-2H3
InChIKeyZEPXSAAQFVOZPG-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.85
Rot. Bonds3

About ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane

ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane (PubChem CID 142479284) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane.

Molecular Properties

Compound Nameethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane
PubChem CID142479284
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Nameethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane
SMILESCC.Cc1ccc(C2CC2CN2CCCOCC2)cc1
InChIInChI=1S/C16H23NO.C2H6/c1-13-3-5-14(6-4-13)16-11-15(16)12-17-7-2-9-18-10-8-17;1-2/h3-6,15-16H,2,7-12H2,1H3;1-2H3
InChIKeyZEPXSAAQFVOZPG-UHFFFAOYSA-N
XLogP3.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane?
The IUPAC name of ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane (CID 142479284) is ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane.
What is the SMILES notation for ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane?
The canonical SMILES for ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane is CC.Cc1ccc(C2CC2CN2CCCOCC2)cc1.
What is the InChIKey of ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane?
The InChIKey is ZEPXSAAQFVOZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO.C2H6/c1-13-3-5-14(6-4-13)16-11-15(16)12-17-7-2-9-18-10-8-17;1-2/h3-6,15-16H,2,7-12H2,1H3;1-2H3.
What are the key properties of ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane?
ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane has a molecular weight of 275.44 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane is sourced from PubChem (CID 142479284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).