methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate

C20H22N2O3 — CID 113078450

IUPACmethyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(C(=O)c3cccc(C)c3)CC2)c1
InChIInChI=1S/C20H22N2O3/c1-15-5-3-6-16(13-15)19(23)22-11-9-21(10-12-22)18-8-4-7-17(14-18)20(24)25-2/h3-8,13-14H,9-12H2,1-2H3
InChIKeyFRZQWCVYMYXSPJ-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.74
Rot. Bonds3

About methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate

methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate (PubChem CID 113078450) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate
PubChem CID113078450
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(C(=O)c3cccc(C)c3)CC2)c1
InChIInChI=1S/C20H22N2O3/c1-15-5-3-6-16(13-15)19(23)22-11-9-21(10-12-22)18-8-4-7-17(14-18)20(24)25-2/h3-8,13-14H,9-12H2,1-2H3
InChIKeyFRZQWCVYMYXSPJ-UHFFFAOYSA-N
XLogP2.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate
CID 113078463
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
[4-(3-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113079249
[4-(3,5-dimethylphenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113075595
(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078901
methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111486
methyl 3-[[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate
CID 108986079
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113080334
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
[4-(3-methylphenyl)piperazin-1-yl]-[3-(morpholine-4-carbonyl)phenyl]methanone
CID 109052867
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
(4-amino-3-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28748715

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate (CID 113078450) is methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate is COC(=O)c1cccc(N2CCN(C(=O)c3cccc(C)c3)CC2)c1.
What is the InChIKey of methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate?
The InChIKey is FRZQWCVYMYXSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-15-5-3-6-16(13-15)19(23)22-11-9-21(10-12-22)18-8-4-7-17(14-18)20(24)25-2/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate?
methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate has a molecular weight of 338.41 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 113078450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).