3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one

C17H22Cl2N2O3 — CID 108568707

IUPAC3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
SMILESCc1cc(OCC(=O)N2CCN(C(=O)CCCl)CC2)cc(C)c1Cl
InChIInChI=1S/C17H22Cl2N2O3/c1-12-9-14(10-13(2)17(12)19)24-11-16(23)21-7-5-20(6-8-21)15(22)3-4-18/h9-10H,3-8,11H2,1-2H3
InChIKeyMMQNQWXJPAZOHV-UHFFFAOYSA-N
MW373.28 g/mol
LogP2.64
Rot. Bonds5

About 3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one

3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one (PubChem CID 108568707) has the molecular formula C17H22Cl2N2O3 and a molecular weight of 373.28 g/mol. Its IUPAC name is 3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
PubChem CID108568707
Molecular FormulaC17H22Cl2N2O3
Molecular Weight373.28 g/mol
Exact Mass372.10
IUPAC Name3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
SMILESCc1cc(OCC(=O)N2CCN(C(=O)CCCl)CC2)cc(C)c1Cl
InChIInChI=1S/C17H22Cl2N2O3/c1-12-9-14(10-13(2)17(12)19)24-11-16(23)21-7-5-20(6-8-21)15(22)3-4-18/h9-10H,3-8,11H2,1-2H3
InChIKeyMMQNQWXJPAZOHV-UHFFFAOYSA-N
XLogP2.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39405856
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108535677
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
CID 17018407
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
CID 54852926
methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 94870315
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 108533479
tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532841
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 108535698
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108535664
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545625

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one (CID 108568707) is 3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one is Cc1cc(OCC(=O)N2CCN(C(=O)CCCl)CC2)cc(C)c1Cl.
What is the InChIKey of 3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The InChIKey is MMQNQWXJPAZOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O3/c1-12-9-14(10-13(2)17(12)19)24-11-16(23)21-7-5-20(6-8-21)15(22)3-4-18/h9-10H,3-8,11H2,1-2H3.
What are the key properties of 3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one has a molecular weight of 373.28 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108568707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).