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

C20H22N2O3 — CID 113078376

IUPACmethyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H22N2O3/c1-25-20(24)17-9-5-6-10-18(17)21-11-13-22(14-12-21)19(23)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChIKeyZWCBFEOODMEJNM-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.36
Rot. Bonds4

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

methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate (PubChem CID 113078376) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate
PubChem CID113078376
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H22N2O3/c1-25-20(24)17-9-5-6-10-18(17)21-11-13-22(14-12-21)19(23)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChIKeyZWCBFEOODMEJNM-UHFFFAOYSA-N
XLogP2.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078399
methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate
CID 113106604
methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate
CID 113078375
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
methyl 2-(4-phenylmethoxypiperidin-1-yl)benzoate
CID 139942928
methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate
CID 113110433
methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate
CID 113078382
2-(4-methoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 8910906
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-phenylethanone
CID 113075441
methyl 2-[4-[(2-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111137

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate (CID 113078376) is methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate is COC(=O)c1ccccc1N1CCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate?
The InChIKey is ZWCBFEOODMEJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-25-20(24)17-9-5-6-10-18(17)21-11-13-22(14-12-21)19(23)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3.
What are the key properties of methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate?
methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate has a molecular weight of 338.41 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 113078376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).