methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate

C20H21ClN2O4 — CID 113078382

IUPACmethyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN2O4/c1-26-20(25)17-4-2-3-5-18(17)22-10-12-23(13-11-22)19(24)14-27-16-8-6-15(21)7-9-16/h2-9H,10-14H2,1H3
InChIKeyWPHAWHRZYGJKET-UHFFFAOYSA-N
MW388.85 g/mol
LogP2.85
Rot. Bonds5

About methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate

methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate (PubChem CID 113078382) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate
PubChem CID113078382
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Namemethyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN2O4/c1-26-20(25)17-4-2-3-5-18(17)22-10-12-23(13-11-22)19(24)14-27-16-8-6-15(21)7-9-16/h2-9H,10-14H2,1H3
InChIKeyWPHAWHRZYGJKET-UHFFFAOYSA-N
XLogP2.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]benzoate
CID 113080764
methyl 2-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113008
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 1310661
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-phenoxyethanone
CID 807242
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397190
methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate
CID 113078376
methyl 2-[4-[(4-ethoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113775
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113080567
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate (CID 113078382) is methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate is COC(=O)c1ccccc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate?
The InChIKey is WPHAWHRZYGJKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-26-20(25)17-4-2-3-5-18(17)22-10-12-23(13-11-22)19(24)14-27-16-8-6-15(21)7-9-16/h2-9H,10-14H2,1H3.
What are the key properties of methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate?
methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate has a molecular weight of 388.85 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113078382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).