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

C21H22N2O5 — CID 2050329

IUPAC4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C21H22N2O5/c1-15-3-2-4-18(13-15)28-14-19(24)22-9-11-23(12-10-22)20(25)16-5-7-17(8-6-16)21(26)27/h2-8,13H,9-12,14H2,1H3,(H,26,27)
InChIKeyPLPLQIKAUHMNCA-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.06
Rot. Bonds5

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

4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 2050329) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
PubChem CID2050329
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C21H22N2O5/c1-15-3-2-4-18(13-15)28-14-19(24)22-9-11-23(12-10-22)20(25)16-5-7-17(8-6-16)21(26)27/h2-8,13H,9-12,14H2,1H3,(H,26,27)
InChIKeyPLPLQIKAUHMNCA-UHFFFAOYSA-N
XLogP2.06
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate
CID 2050328
2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 1072097
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 32531171
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110294235
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 1072062
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid
CID 171154691
1-(4-benzoylpiperazin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 8501561

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid (CID 2050329) is 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid is Cc1cccc(OCC(=O)N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)c1.
What is the InChIKey of 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is PLPLQIKAUHMNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-15-3-2-4-18(13-15)28-14-19(24)22-9-11-23(12-10-22)20(25)16-5-7-17(8-6-16)21(26)27/h2-8,13H,9-12,14H2,1H3,(H,26,27).
What are the key properties of 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid?
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2050329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).