butyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate

C24H32N3O4+ — CID 8687835

IUPACbutyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C24H31N3O4/c1-3-4-17-31-24(29)19-9-11-20(12-10-19)25-23(28)18-26-13-15-27(16-14-26)21-7-5-6-8-22(21)30-2/h5-12H,3-4,13-18H2,1-2H3,(H,25,28)/p+1
InChIKeyGBGKUZHMWOHCMI-UHFFFAOYSA-O
MW426.54 g/mol
LogP2.00
Rot. Bonds9

About butyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate

butyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate (PubChem CID 8687835) has the molecular formula C24H32N3O4+ and a molecular weight of 426.54 g/mol. Its IUPAC name is butyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
PubChem CID8687835
Molecular FormulaC24H32N3O4+
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Namebutyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C24H31N3O4/c1-3-4-17-31-24(29)19-9-11-20(12-10-19)25-23(28)18-26-13-15-27(16-14-26)21-7-5-6-8-22(21)30-2/h5-12H,3-4,13-18H2,1-2H3,(H,25,28)/p+1
InChIKeyGBGKUZHMWOHCMI-UHFFFAOYSA-O
XLogP2.00
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8725016
N-(4-bromophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2653629
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8687474
ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8529311
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-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2653633
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 40883460
octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate
CID 4550624
propan-2-yl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8529003
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2685021

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate (CID 8687835) is butyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccccc3OC)CC2)cc1.
What is the InChIKey of butyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
The InChIKey is GBGKUZHMWOHCMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N3O4/c1-3-4-17-31-24(29)19-9-11-20(12-10-19)25-23(28)18-26-13-15-27(16-14-26)21-7-5-6-8-22(21)30-2/h5-12H,3-4,13-18H2,1-2H3,(H,25,28)/p+1.
What are the key properties of butyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate?
butyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate has a molecular weight of 426.54 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 8687835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).