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

C21H22N2O5 — CID 2050356

IUPAC2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3ccccc3C(=O)O)CC2)cc1
InChIInChI=1S/C21H22N2O5/c1-15-6-8-16(9-7-15)28-14-19(24)22-10-12-23(13-11-22)20(25)17-4-2-3-5-18(17)21(26)27/h2-9H,10-14H2,1H3,(H,26,27)
InChIKeySGHNMHARBLKRCA-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.06
Rot. Bonds5

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

2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 2050356) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
PubChem CID2050356
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3ccccc3C(=O)O)CC2)cc1
InChIInChI=1S/C21H22N2O5/c1-15-6-8-16(9-7-15)28-14-19(24)22-10-12-23(13-11-22)20(25)17-4-2-3-5-18(17)21(26)27/h2-9H,10-14H2,1H3,(H,26,27)
InChIKeySGHNMHARBLKRCA-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

2-(4-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 1074741
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
phenyl 4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110365947
2-(4-fluorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110818136
ethyl 2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]benzoate
CID 113080764
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110294235
2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535845
2-methyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 110346414
N-benzyl-4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxamide
CID 38828911

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid (CID 2050356) is 2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid is Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccccc3C(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is SGHNMHARBLKRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-15-6-8-16(9-7-15)28-14-19(24)22-10-12-23(13-11-22)20(25)17-4-2-3-5-18(17)21(26)27/h2-9H,10-14H2,1H3,(H,26,27).
What are the key properties of 2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid?
2-[4-[2-(4-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 2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2050356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).