ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine

C25H35NO — CID 90926710

IUPACethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine
SMILESCC.CC.Cc1ccc2c(c1)C(=C1CCN(C)CC1)c1ccccc1CO2
InChIInChI=1S/C21H23NO.2C2H6/c1-15-7-8-20-19(13-15)21(16-9-11-22(2)12-10-16)18-6-4-3-5-17(18)14-23-20;2*1-2/h3-8,13H,9-12,14H2,1-2H3;2*1-2H3
InChIKeyLIDNUOKIDQSLKK-UHFFFAOYSA-N
MW365.56 g/mol
LogP6.47
Rot. Bonds

About ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine

ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine (PubChem CID 90926710) has the molecular formula C25H35NO and a molecular weight of 365.56 g/mol. Its IUPAC name is ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine.

Molecular Properties

Compound Nameethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine
PubChem CID90926710
Molecular FormulaC25H35NO
Molecular Weight365.56 g/mol
Exact Mass365.27
IUPAC Nameethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine
SMILESCC.CC.Cc1ccc2c(c1)C(=C1CCN(C)CC1)c1ccccc1CO2
InChIInChI=1S/C21H23NO.2C2H6/c1-15-7-8-20-19(13-15)21(16-9-11-22(2)12-10-16)18-6-4-3-5-17(18)14-23-20;2*1-2/h3-8,13H,9-12,14H2,1-2H3;2*1-2H3
InChIKeyLIDNUOKIDQSLKK-UHFFFAOYSA-N
XLogP6.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine?
The IUPAC name of ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine (CID 90926710) is ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine.
What is the SMILES notation for ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine?
The canonical SMILES for ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine is CC.CC.Cc1ccc2c(c1)C(=C1CCN(C)CC1)c1ccccc1CO2.
What is the InChIKey of ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine?
The InChIKey is LIDNUOKIDQSLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO.2C2H6/c1-15-7-8-20-19(13-15)21(16-9-11-22(2)12-10-16)18-6-4-3-5-17(18)14-23-20;2*1-2/h3-8,13H,9-12,14H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine?
ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine has a molecular weight of 365.56 g/mol, XLogP of 6.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine is sourced from PubChem (CID 90926710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).