2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one

C14H25NO2 — CID 102960460

IUPAC2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one
SMILESCOC1CN(C2CCCCCC2=O)CCC1C
InChIInChI=1S/C14H25NO2/c1-11-8-9-15(10-14(11)17-2)12-6-4-3-5-7-13(12)16/h11-12,14H,3-10H2,1-2H3
InChIKeyZYBVVMRGTGNGJN-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.24
Rot. Bonds2

About 2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one

2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one (PubChem CID 102960460) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one
PubChem CID102960460
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one
SMILESCOC1CN(C2CCCCCC2=O)CCC1C
InChIInChI=1S/C14H25NO2/c1-11-8-9-15(10-14(11)17-2)12-6-4-3-5-7-13(12)16/h11-12,14H,3-10H2,1-2H3
InChIKeyZYBVVMRGTGNGJN-UHFFFAOYSA-N
XLogP2.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one?
The IUPAC name of 2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one (CID 102960460) is 2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one.
What is the SMILES notation for 2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one?
The canonical SMILES for 2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one is COC1CN(C2CCCCCC2=O)CCC1C.
What is the InChIKey of 2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one?
The InChIKey is ZYBVVMRGTGNGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-11-8-9-15(10-14(11)17-2)12-6-4-3-5-7-13(12)16/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one?
2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one has a molecular weight of 239.36 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one is sourced from PubChem (CID 102960460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).