methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate

C21H24N2O3 — CID 113078399

IUPACmethyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN(C(=O)Cc2cccc(C)c2)CC1
InChIInChI=1S/C21H24N2O3/c1-16-6-5-7-17(14-16)15-20(24)23-12-10-22(11-13-23)19-9-4-3-8-18(19)21(25)26-2/h3-9,14H,10-13,15H2,1-2H3
InChIKeyCBGSBUWDIILANS-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.67
Rot. Bonds4

About methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate

methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate (PubChem CID 113078399) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate
PubChem CID113078399
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN(C(=O)Cc2cccc(C)c2)CC1
InChIInChI=1S/C21H24N2O3/c1-16-6-5-7-17(14-16)15-20(24)23-12-10-22(11-13-23)19-9-4-3-8-18(19)21(25)26-2/h3-9,14H,10-13,15H2,1-2H3
InChIKeyCBGSBUWDIILANS-UHFFFAOYSA-N
XLogP2.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate
CID 113078376
2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid
CID 113083261
methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate
CID 113106604
2-(3-methoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9153668
methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate
CID 113078375
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817960
methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797666
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-phenylethanone
CID 113075441
2-methoxy-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057943
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
2-(3-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26534618

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate (CID 113078399) is methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate is COC(=O)c1ccccc1N1CCN(C(=O)Cc2cccc(C)c2)CC1.
What is the InChIKey of methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate?
The InChIKey is CBGSBUWDIILANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16-6-5-7-17(14-16)15-20(24)23-12-10-22(11-13-23)19-9-4-3-8-18(19)21(25)26-2/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate?
methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate has a molecular weight of 352.43 g/mol, XLogP of 2.67, 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-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113078399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).