propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate

C23H30N3O3+ — CID 8725016

IUPACpropyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-16-29-23(28)19-8-10-20(11-9-19)24-22(27)17-25-12-14-26(15-13-25)21-7-5-4-6-18(21)2/h4-11H,3,12-17H2,1-2H3,(H,24,27)/p+1
InChIKeyWGTDTALITIQVDO-UHFFFAOYSA-O
MW396.51 g/mol
LogP1.91
Rot. Bonds7

About propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate

propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate (PubChem CID 8725016) has the molecular formula C23H30N3O3+ and a molecular weight of 396.51 g/mol. Its IUPAC name is propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
PubChem CID8725016
Molecular FormulaC23H30N3O3+
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Namepropyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-16-29-23(28)19-8-10-20(11-9-19)24-22(27)17-25-12-14-26(15-13-25)21-7-5-4-6-18(21)2/h4-11H,3,12-17H2,1-2H3,(H,24,27)/p+1
InChIKeyWGTDTALITIQVDO-UHFFFAOYSA-O
XLogP1.91
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8529311
butyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8687835
propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8703836
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
ethyl 4,5-dimethyl-2-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 8726554
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8726255
N-(4-ethoxyphenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8703710
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8704659
ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate
CID 7360402
3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 7289369
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
CID 8725268

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate (CID 8725016) is propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccccc3C)CC2)cc1.
What is the InChIKey of propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
The InChIKey is WGTDTALITIQVDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O3/c1-3-16-29-23(28)19-8-10-20(11-9-19)24-22(27)17-25-12-14-26(15-13-25)21-7-5-4-6-18(21)2/h4-11H,3,12-17H2,1-2H3,(H,24,27)/p+1.
What are the key properties of propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate has a molecular weight of 396.51 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 8725016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).