2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylpropyl]morpholine

C21H31NO3 — CID 66756417

IUPAC2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylpropyl]morpholine
SMILESc1ccc(CCC(C2CCC3(CC2)OCCO3)C2CNCCO2)cc1
InChIInChI=1S/C21H31NO3/c1-2-4-17(5-3-1)6-7-19(20-16-22-12-13-23-20)18-8-10-21(11-9-18)24-14-15-25-21/h1-5,18-20,22H,6-16H2
InChIKeyGCNLMEPDMZKQMY-UHFFFAOYSA-N
MW345.48 g/mol
LogP3.16
Rot. Bonds5

About 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylpropyl]morpholine

2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylpropyl]morpholine (PubChem CID 66756417) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylpropyl]morpholine.

Molecular Properties

Compound Name2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylpropyl]morpholine
PubChem CID66756417
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylpropyl]morpholine
SMILESc1ccc(CCC(C2CCC3(CC2)OCCO3)C2CNCCO2)cc1
InChIInChI=1S/C21H31NO3/c1-2-4-17(5-3-1)6-7-19(20-16-22-12-13-23-20)18-8-10-21(11-9-18)24-14-15-25-21/h1-5,18-20,22H,6-16H2
InChIKeyGCNLMEPDMZKQMY-UHFFFAOYSA-N
XLogP3.16
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylpropyl]morpholine?
The IUPAC name of 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylpropyl]morpholine (CID 66756417) is 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylpropyl]morpholine.
What is the SMILES notation for 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylpropyl]morpholine?
The canonical SMILES for 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylpropyl]morpholine is c1ccc(CCC(C2CCC3(CC2)OCCO3)C2CNCCO2)cc1.
What is the InChIKey of 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylpropyl]morpholine?
The InChIKey is GCNLMEPDMZKQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-2-4-17(5-3-1)6-7-19(20-16-22-12-13-23-20)18-8-10-21(11-9-18)24-14-15-25-21/h1-5,18-20,22H,6-16H2.
What are the key properties of 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylpropyl]morpholine?
2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylpropyl]morpholine has a molecular weight of 345.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylpropyl]morpholine is sourced from PubChem (CID 66756417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).