ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate

C21H26N3O4+ — CID 8529311

IUPACethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C21H25N3O4/c1-2-28-21(27)16-7-9-17(10-8-16)22-20(26)15-23-11-13-24(14-12-23)18-5-3-4-6-19(18)25/h3-10,25H,2,11-15H2,1H3,(H,22,26)/p+1
InChIKeyCOFNSZLVEFPTSM-UHFFFAOYSA-O
MW384.46 g/mol
LogP0.91
Rot. Bonds6

About ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate (PubChem CID 8529311) has the molecular formula C21H26N3O4+ and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
PubChem CID8529311
Molecular FormulaC21H26N3O4+
Molecular Weight384.46 g/mol
Exact Mass384.19
IUPAC Nameethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C21H25N3O4/c1-2-28-21(27)16-7-9-17(10-8-16)22-20(26)15-23-11-13-24(14-12-23)18-5-3-4-6-19(18)25/h3-10,25H,2,11-15H2,1H3,(H,22,26)/p+1
InChIKeyCOFNSZLVEFPTSM-UHFFFAOYSA-O
XLogP0.91
TPSA83.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

propan-2-yl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8529003
4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide
CID 2697707
propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8725016
N-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2654815
butyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8687835
ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate
CID 7360402
N-(4-ethoxyphenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8703710
propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8703836
N-[(2R)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529542
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8529566
N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529545
ethyl 4,5-dimethyl-2-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 8726554

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate (CID 8529311) is ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccccc3O)CC2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
The InChIKey is COFNSZLVEFPTSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O4/c1-2-28-21(27)16-7-9-17(10-8-16)22-20(26)15-23-11-13-24(14-12-23)18-5-3-4-6-19(18)25/h3-10,25H,2,11-15H2,1H3,(H,22,26)/p+1.
What are the key properties of ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate has a molecular weight of 384.46 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 8529311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).