3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid

C21H24N2O5 — CID 122028789

IUPAC3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid
SMILESCOc1ccc(C(=O)N2CCN(Cc3cccc(C(=O)O)c3)CC2)c(OC)c1
InChIInChI=1S/C21H24N2O5/c1-27-17-6-7-18(19(13-17)28-2)20(24)23-10-8-22(9-11-23)14-15-4-3-5-16(12-15)21(25)26/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,26)
InChIKeyXFXCNXQBXCKWIK-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.36
Rot. Bonds6

About 3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid

3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 122028789) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID122028789
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid
SMILESCOc1ccc(C(=O)N2CCN(Cc3cccc(C(=O)O)c3)CC2)c(OC)c1
InChIInChI=1S/C21H24N2O5/c1-27-17-6-7-18(19(13-17)28-2)20(24)23-10-8-22(9-11-23)14-15-4-3-5-16(12-15)21(25)26/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,26)
InChIKeyXFXCNXQBXCKWIK-UHFFFAOYSA-N
XLogP2.36
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 60541476
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 19323261
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 19294948
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 30469431
(2-fluoro-4-methoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 32966118
(2,5-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115973
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
[2-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 19323262
[4-(2-aminobenzoyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119944903
3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 122028664

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid (CID 122028789) is 3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid is COc1ccc(C(=O)N2CCN(Cc3cccc(C(=O)O)c3)CC2)c(OC)c1.
What is the InChIKey of 3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is XFXCNXQBXCKWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-27-17-6-7-18(19(13-17)28-2)20(24)23-10-8-22(9-11-23)14-15-4-3-5-16(12-15)21(25)26/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,26).
What are the key properties of 3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid?
3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 384.43 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).