4-[2-(2,6-dichlorophenoxy)acetyl]piperazine-1-carbaldehyde

C13H14Cl2N2O3 — CID 3424511

IUPAC4-[2-(2,6-dichlorophenoxy)acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)COc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C13H14Cl2N2O3/c14-10-2-1-3-11(15)13(10)20-8-12(19)17-6-4-16(9-18)5-7-17/h1-3,9H,4-8H2
InChIKeyFKLNXBWVLCQJCC-UHFFFAOYSA-N
MW317.17 g/mol
LogP1.67
Rot. Bonds4

About 4-[2-(2,6-dichlorophenoxy)acetyl]piperazine-1-carbaldehyde

4-[2-(2,6-dichlorophenoxy)acetyl]piperazine-1-carbaldehyde (PubChem CID 3424511) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 4-[2-(2,6-dichlorophenoxy)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2,6-dichlorophenoxy)acetyl]piperazine-1-carbaldehyde
PubChem CID3424511
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name4-[2-(2,6-dichlorophenoxy)acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)COc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C13H14Cl2N2O3/c14-10-2-1-3-11(15)13(10)20-8-12(19)17-6-4-16(9-18)5-7-17/h1-3,9H,4-8H2
InChIKeyFKLNXBWVLCQJCC-UHFFFAOYSA-N
XLogP1.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 78765489
2-(2,6-dichlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112786341
2-(2,4-dichloronaphthalen-1-yl)oxy-1-pyrrolidin-1-ylethanone
CID 38113540
1-[2-(2,6-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 119354980
2-(4-chloronaphthalen-1-yl)oxy-1-pyrrolidin-1-ylethanone
CID 112779040
2-[2-chloro-6-(hydroxymethyl)phenoxy]-1-morpholin-4-ylethanone
CID 112612580
4-(2-quinolin-8-yloxyacetyl)piperazine-1-carbaldehyde
CID 110850159
2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 17494249
2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 115953102
1-[2-(2-chloro-6-fluorophenoxy)acetyl]piperidine-4-carboxylic acid
CID 83052469
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 39712498
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dichlorophenoxy)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2,6-dichlorophenoxy)acetyl]piperazine-1-carbaldehyde (CID 3424511) is 4-[2-(2,6-dichlorophenoxy)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2,6-dichlorophenoxy)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2,6-dichlorophenoxy)acetyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)COc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 4-[2-(2,6-dichlorophenoxy)acetyl]piperazine-1-carbaldehyde?
The InChIKey is FKLNXBWVLCQJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c14-10-2-1-3-11(15)13(10)20-8-12(19)17-6-4-16(9-18)5-7-17/h1-3,9H,4-8H2.
What are the key properties of 4-[2-(2,6-dichlorophenoxy)acetyl]piperazine-1-carbaldehyde?
4-[2-(2,6-dichlorophenoxy)acetyl]piperazine-1-carbaldehyde has a molecular weight of 317.17 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dichlorophenoxy)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 3424511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).