4-[1-(2-phenylethynyl)cycloheptyl]morpholine

C19H25NO — CID 3501572

IUPAC4-[1-(2-phenylethynyl)cycloheptyl]morpholine
SMILESC(#CC1(N2CCOCC2)CCCCCC1)c1ccccc1
InChIInChI=1S/C19H25NO/c1-2-7-12-19(11-6-1,20-14-16-21-17-15-20)13-10-18-8-4-3-5-9-18/h3-5,8-9H,1-2,6-7,11-12,14-17H2
InChIKeyBPIRCYJEUBBYJY-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.46
Rot. Bonds1

About 4-[1-(2-phenylethynyl)cycloheptyl]morpholine

4-[1-(2-phenylethynyl)cycloheptyl]morpholine (PubChem CID 3501572) has the molecular formula C19H25NO and a molecular weight of 283.41 g/mol. Its IUPAC name is 4-[1-(2-phenylethynyl)cycloheptyl]morpholine.

Molecular Properties

Compound Name4-[1-(2-phenylethynyl)cycloheptyl]morpholine
PubChem CID3501572
Molecular FormulaC19H25NO
Molecular Weight283.41 g/mol
Exact Mass283.19
IUPAC Name4-[1-(2-phenylethynyl)cycloheptyl]morpholine
SMILESC(#CC1(N2CCOCC2)CCCCCC1)c1ccccc1
InChIInChI=1S/C19H25NO/c1-2-7-12-19(11-6-1,20-14-16-21-17-15-20)13-10-18-8-4-3-5-9-18/h3-5,8-9H,1-2,6-7,11-12,14-17H2
InChIKeyBPIRCYJEUBBYJY-UHFFFAOYSA-N
XLogP3.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-phenylethynyl)cycloheptyl]morpholine?
The IUPAC name of 4-[1-(2-phenylethynyl)cycloheptyl]morpholine (CID 3501572) is 4-[1-(2-phenylethynyl)cycloheptyl]morpholine.
What is the SMILES notation for 4-[1-(2-phenylethynyl)cycloheptyl]morpholine?
The canonical SMILES for 4-[1-(2-phenylethynyl)cycloheptyl]morpholine is C(#CC1(N2CCOCC2)CCCCCC1)c1ccccc1.
What is the InChIKey of 4-[1-(2-phenylethynyl)cycloheptyl]morpholine?
The InChIKey is BPIRCYJEUBBYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO/c1-2-7-12-19(11-6-1,20-14-16-21-17-15-20)13-10-18-8-4-3-5-9-18/h3-5,8-9H,1-2,6-7,11-12,14-17H2.
What are the key properties of 4-[1-(2-phenylethynyl)cycloheptyl]morpholine?
4-[1-(2-phenylethynyl)cycloheptyl]morpholine has a molecular weight of 283.41 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-phenylethynyl)cycloheptyl]morpholine is sourced from PubChem (CID 3501572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).