4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid

C22H25N3O4 — CID 122019626

IUPAC4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid
SMILESCc1ccccc1CC(=O)N1CCN(C(=O)NCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H25N3O4/c1-16-4-2-3-5-19(16)14-20(26)24-10-12-25(13-11-24)22(29)23-15-17-6-8-18(9-7-17)21(27)28/h2-9H,10-15H2,1H3,(H,23,29)(H,27,28)
InChIKeyCEGZLWXMRAPQEI-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.29
Rot. Bonds5

About 4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid

4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122019626) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122019626
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid
SMILESCc1ccccc1CC(=O)N1CCN(C(=O)NCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H25N3O4/c1-16-4-2-3-5-19(16)14-20(26)24-10-12-25(13-11-24)22(29)23-15-17-6-8-18(9-7-17)21(27)28/h2-9H,10-15H2,1H3,(H,23,29)(H,27,28)
InChIKeyCEGZLWXMRAPQEI-UHFFFAOYSA-N
XLogP2.29
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide
CID 110812883
4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575
N-[(4-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 38159048
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
2-(2-methylphenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 17145715
4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019732
4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108899701
N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
CID 108897154
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6459710
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049
N-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxamide
CID 110813034

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid (CID 122019626) is 4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid is Cc1ccccc1CC(=O)N1CCN(C(=O)NCc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is CEGZLWXMRAPQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-16-4-2-3-5-19(16)14-20(26)24-10-12-25(13-11-24)22(29)23-15-17-6-8-18(9-7-17)21(27)28/h2-9H,10-15H2,1H3,(H,23,29)(H,27,28).
What are the key properties of 4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122019626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).