2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid

C20H20N2O5 — CID 113083237

IUPAC2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccccc3C(=O)O)CC2)c1
InChIInChI=1S/C20H20N2O5/c1-27-15-6-4-5-14(13-15)18(23)21-9-11-22(12-10-21)19(24)16-7-2-3-8-17(16)20(25)26/h2-8,13H,9-12H2,1H3,(H,25,26)
InChIKeySJKJDKUNROGWBY-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.99
Rot. Bonds4

About 2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid

2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 113083237) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid
PubChem CID113083237
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccccc3C(=O)O)CC2)c1
InChIInChI=1S/C20H20N2O5/c1-27-15-6-4-5-14(13-15)18(23)21-9-11-22(12-10-21)19(24)16-7-2-3-8-17(16)20(25)26/h2-8,13H,9-12H2,1H3,(H,25,26)
InChIKeySJKJDKUNROGWBY-UHFFFAOYSA-N
XLogP1.99
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxyphenyl)-[4-(2-phenoxybenzoyl)piperazin-1-yl]methanone
CID 46546142
[4-(2-fluorobenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 776701
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 110365049
ethyl 2-[4-(3-methoxybenzoyl)piperazin-1-yl]benzoate
CID 113080742
2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083234
[4-(4-bromo-2-hydroxybenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 60599091
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638
2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181198
[4-(2,4-dimethylpyrimidine-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 70740198

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid (CID 113083237) is 2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid is COc1cccc(C(=O)N2CCN(C(=O)c3ccccc3C(=O)O)CC2)c1.
What is the InChIKey of 2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is SJKJDKUNROGWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-27-15-6-4-5-14(13-15)18(23)21-9-11-22(12-10-21)19(24)16-7-2-3-8-17(16)20(25)26/h2-8,13H,9-12H2,1H3,(H,25,26).
What are the key properties of 2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid?
2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 113083237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).