1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one

C25H29Cl2NO4 — CID 19692506

IUPAC1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one
SMILESO=C1CCC(OCCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C25H29Cl2NO4/c26-21-10-9-20(16-22(21)27)25(32-15-14-31-24-8-4-5-13-30-24)12-11-23(29)28(18-25)17-19-6-2-1-3-7-19/h1-3,6-7,9-10,16,24H,4-5,8,11-15,17-18H2
InChIKeyHBWAOESYGZGSHZ-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.57
Rot. Bonds8

About 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one

1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one (PubChem CID 19692506) has the molecular formula C25H29Cl2NO4 and a molecular weight of 478.42 g/mol. Its IUPAC name is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one
PubChem CID19692506
Molecular FormulaC25H29Cl2NO4
Molecular Weight478.42 g/mol
Exact Mass477.15
IUPAC Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one
SMILESO=C1CCC(OCCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C25H29Cl2NO4/c26-21-10-9-20(16-22(21)27)25(32-15-14-31-24-8-4-5-13-30-24)12-11-23(29)28(18-25)17-19-6-2-1-3-7-19/h1-3,6-7,9-10,16,24H,4-5,8,11-15,17-18H2
InChIKeyHBWAOESYGZGSHZ-UHFFFAOYSA-N
XLogP5.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one?
The IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one (CID 19692506) is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one.
What is the SMILES notation for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one?
The canonical SMILES for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one is O=C1CCC(OCCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one?
The InChIKey is HBWAOESYGZGSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2NO4/c26-21-10-9-20(16-22(21)27)25(32-15-14-31-24-8-4-5-13-30-24)12-11-23(29)28(18-25)17-19-6-2-1-3-7-19/h1-3,6-7,9-10,16,24H,4-5,8,11-15,17-18H2.
What are the key properties of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one?
1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one has a molecular weight of 478.42 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one is sourced from PubChem (CID 19692506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).