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

C21H24N2O3 — CID 113078576

IUPACmethyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Cc3ccccc3C)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-16-5-3-4-6-18(16)15-20(24)23-13-11-22(12-14-23)19-9-7-17(8-10-19)21(25)26-2/h3-10H,11-15H2,1-2H3
InChIKeyGDSCDBKSIWZSRO-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.67
Rot. Bonds4

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

methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate (PubChem CID 113078576) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate
PubChem CID113078576
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Cc3ccccc3C)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-16-5-3-4-6-18(16)15-20(24)23-13-11-22(12-14-23)19-9-7-17(8-10-19)21(25)26-2/h3-10H,11-15H2,1-2H3
InChIKeyGDSCDBKSIWZSRO-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 4-[4-[2-(4-hydroxyphenyl)acetyl]piperazin-1-yl]benzoate
CID 70711272
1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057995
methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate
CID 42522778
3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057837
3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide
CID 1057811
methyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17407026
methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113108106
1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057979
methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate
CID 70761890
1-[4-(3-bromophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 113079434
methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate
CID 8642324
2-(2-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 6466814

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate (CID 113078576) is methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)Cc3ccccc3C)CC2)cc1.
What is the InChIKey of methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate?
The InChIKey is GDSCDBKSIWZSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16-5-3-4-6-18(16)15-20(24)23-13-11-22(12-14-23)19-9-7-17(8-10-19)21(25)26-2/h3-10H,11-15H2,1-2H3.
What are the key properties of methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate?
methyl 4-[4-[2-(2-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 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113078576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).