1-[4-[(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperazin-1-yl]ethanone

C13H22Cl2N2O2 — CID 166510919

IUPAC1-[4-[(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2CC(Cl)C(Cl)CC2O)CC1
InChIInChI=1S/C13H22Cl2N2O2/c1-9(18)17-4-2-16(3-5-17)8-10-6-11(14)12(15)7-13(10)19/h10-13,19H,2-8H2,1H3
InChIKeyQEPLGCZKNQNGRQ-UHFFFAOYSA-N
MW309.24 g/mol
LogP1.14
Rot. Bonds2

About 1-[4-[(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperazin-1-yl]ethanone

1-[4-[(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperazin-1-yl]ethanone (PubChem CID 166510919) has the molecular formula C13H22Cl2N2O2 and a molecular weight of 309.24 g/mol. Its IUPAC name is 1-[4-[(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperazin-1-yl]ethanone
PubChem CID166510919
Molecular FormulaC13H22Cl2N2O2
Molecular Weight309.24 g/mol
Exact Mass308.11
IUPAC Name1-[4-[(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2CC(Cl)C(Cl)CC2O)CC1
InChIInChI=1S/C13H22Cl2N2O2/c1-9(18)17-4-2-16(3-5-17)8-10-6-11(14)12(15)7-13(10)19/h10-13,19H,2-8H2,1H3
InChIKeyQEPLGCZKNQNGRQ-UHFFFAOYSA-N
XLogP1.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperazin-1-yl]ethanone (CID 166510919) is 1-[4-[(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CC2CC(Cl)C(Cl)CC2O)CC1.
What is the InChIKey of 1-[4-[(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is QEPLGCZKNQNGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Cl2N2O2/c1-9(18)17-4-2-16(3-5-17)8-10-6-11(14)12(15)7-13(10)19/h10-13,19H,2-8H2,1H3.
What are the key properties of 1-[4-[(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperazin-1-yl]ethanone?
1-[4-[(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 309.24 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 166510919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).