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

C22H28N3O4+ — CID 8690545

IUPACpropan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C22H27N3O4/c1-16(2)29-22(28)17-3-5-18(6-4-17)23-21(27)15-24-11-13-25(14-12-24)19-7-9-20(26)10-8-19/h3-10,16,26H,11-15H2,1-2H3,(H,23,27)/p+1
InChIKeyLTBPLIAOVQEGLO-UHFFFAOYSA-O
MW398.48 g/mol
LogP1.30
Rot. Bonds6

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

propan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate (PubChem CID 8690545) has the molecular formula C22H28N3O4+ and a molecular weight of 398.48 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
PubChem CID8690545
Molecular FormulaC22H28N3O4+
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Namepropan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C22H27N3O4/c1-16(2)29-22(28)17-3-5-18(6-4-17)23-21(27)15-24-11-13-25(14-12-24)19-7-9-20(26)10-8-19/h3-10,16,26H,11-15H2,1-2H3,(H,23,27)/p+1
InChIKeyLTBPLIAOVQEGLO-UHFFFAOYSA-O
XLogP1.30
TPSA83.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[[2-[4-(4-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
propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8703836
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 6978065
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189
N-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 3494423
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8691263
N-(2,6-diethylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8690899
N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161088
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2062138
N,N-diethyl-4-[[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide
CID 8587287
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2656205

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate (CID 8690545) is propan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccc(O)cc3)CC2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
The InChIKey is LTBPLIAOVQEGLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O4/c1-16(2)29-22(28)17-3-5-18(6-4-17)23-21(27)15-24-11-13-25(14-12-24)19-7-9-20(26)10-8-19/h3-10,16,26H,11-15H2,1-2H3,(H,23,27)/p+1.
What are the key properties of propan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
propan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate has a molecular weight of 398.48 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 8690545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).