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

C17H23ClN2O4 — CID 108535690

IUPAC1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C(=O)COc2cc(C)c(Cl)c(C)c2)CC1
InChIInChI=1S/C17H23ClN2O4/c1-12-8-14(9-13(2)17(12)18)24-11-16(22)20-6-4-19(5-7-20)15(21)10-23-3/h8-9H,4-7,10-11H2,1-3H3
InChIKeyLBJTXZSXEUHVQE-UHFFFAOYSA-N
MW354.83 g/mol
LogP1.65
Rot. Bonds5

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

1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 108535690) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
PubChem CID108535690
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C(=O)COc2cc(C)c(Cl)c(C)c2)CC1
InChIInChI=1S/C17H23ClN2O4/c1-12-8-14(9-13(2)17(12)18)24-11-16(22)20-6-4-19(5-7-20)15(21)10-23-3/h8-9H,4-7,10-11H2,1-3H3
InChIKeyLBJTXZSXEUHVQE-UHFFFAOYSA-N
XLogP1.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39405856
methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 94870315
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
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 108533479
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543854
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 108754234
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108535677
1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one
CID 107508114

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone (CID 108535690) is 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(C(=O)COc2cc(C)c(Cl)c(C)c2)CC1.
What is the InChIKey of 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone?
The InChIKey is LBJTXZSXEUHVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-12-8-14(9-13(2)17(12)18)24-11-16(22)20-6-4-19(5-7-20)15(21)10-23-3/h8-9H,4-7,10-11H2,1-3H3.
What are the key properties of 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone?
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 354.83 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 108535690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).