methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate

C22H26N3O4+ — CID 9223118

IUPACmethyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[NH+]2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C22H25N3O4/c1-16-8-9-18(22(28)29-2)14-19(16)23-20(26)15-24-10-12-25(13-11-24)21(27)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,23,26)/p+1
InChIKeyVOBMMJKPDONMPL-UHFFFAOYSA-O
MW396.47 g/mol
LogP0.76
Rot. Bonds5

About methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate

methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate (PubChem CID 9223118) has the molecular formula C22H26N3O4+ and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate
PubChem CID9223118
Molecular FormulaC22H26N3O4+
Molecular Weight396.47 g/mol
Exact Mass396.19
IUPAC Namemethyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[NH+]2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C22H25N3O4/c1-16-8-9-18(22(28)29-2)14-19(16)23-20(26)15-24-10-12-25(13-11-24)21(27)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,23,26)/p+1
InChIKeyVOBMMJKPDONMPL-UHFFFAOYSA-O
XLogP0.76
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 9223547
methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
CID 8545947
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 9223633
methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate
CID 8543283
2-[4-(3,4-dimethylbenzoyl)piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022256
N-(4-acetylphenyl)-2-(4-benzoylpiperazin-1-ium-1-yl)acetamide
CID 9223591
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(4-chlorophenyl)acetamide
CID 9223569
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 9223655
methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate
CID 7155492
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 9223695
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 9223601
dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 8901831

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate (CID 9223118) is methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)C[NH+]2CCN(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate?
The InChIKey is VOBMMJKPDONMPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O4/c1-16-8-9-18(22(28)29-2)14-19(16)23-20(26)15-24-10-12-25(13-11-24)21(27)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,23,26)/p+1.
What are the key properties of methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate has a molecular weight of 396.47 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 9223118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).