1-[3-[3-(4-chlorophenyl)propoxy]propyl]-2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidine

C17H26ClNO — CID 172676756

IUPAC1-[3-[3-(4-chlorophenyl)propoxy]propyl]-2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidine
SMILES[2H]C1([2H])N(CCCOCCCc2ccc(Cl)cc2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2/i1D2,2D2,3D2,11D2,12D2
InChIKeyNNACHAUCXXVJSP-GQBOCPGDSA-N
MW305.92 g/mol
LogP4.17
Rot. Bonds8

About 1-[3-[3-(4-chlorophenyl)propoxy]propyl]-2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidine

1-[3-[3-(4-chlorophenyl)propoxy]propyl]-2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidine (PubChem CID 172676756) has the molecular formula C17H26ClNO and a molecular weight of 305.92 g/mol. Its IUPAC name is 1-[3-[3-(4-chlorophenyl)propoxy]propyl]-2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidine.

Molecular Properties

Compound Name1-[3-[3-(4-chlorophenyl)propoxy]propyl]-2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidine
PubChem CID172676756
Molecular FormulaC17H26ClNO
Molecular Weight305.92 g/mol
Exact Mass305.23
IUPAC Name1-[3-[3-(4-chlorophenyl)propoxy]propyl]-2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidine
SMILES[2H]C1([2H])N(CCCOCCCc2ccc(Cl)cc2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2/i1D2,2D2,3D2,11D2,12D2
InChIKeyNNACHAUCXXVJSP-GQBOCPGDSA-N
XLogP4.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.92
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-chlorophenyl)propoxy]propyl]-2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidine?
The IUPAC name of 1-[3-[3-(4-chlorophenyl)propoxy]propyl]-2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidine (CID 172676756) is 1-[3-[3-(4-chlorophenyl)propoxy]propyl]-2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidine.
What is the SMILES notation for 1-[3-[3-(4-chlorophenyl)propoxy]propyl]-2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidine?
The canonical SMILES for 1-[3-[3-(4-chlorophenyl)propoxy]propyl]-2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidine is [2H]C1([2H])N(CCCOCCCc2ccc(Cl)cc2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1-[3-[3-(4-chlorophenyl)propoxy]propyl]-2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidine?
The InChIKey is NNACHAUCXXVJSP-GQBOCPGDSA-N. The full InChI is InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2/i1D2,2D2,3D2,11D2,12D2.
What are the key properties of 1-[3-[3-(4-chlorophenyl)propoxy]propyl]-2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidine?
1-[3-[3-(4-chlorophenyl)propoxy]propyl]-2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidine has a molecular weight of 305.92 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-chlorophenyl)propoxy]propyl]-2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidine is sourced from PubChem (CID 172676756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).