methyl 4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzoate

C20H23N3O3 — CID 600165

IUPACmethyl 4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H23N3O3/c1-26-20(25)16-7-9-17(10-8-16)21-19(24)15-22-11-13-23(14-12-22)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,21,24)
InChIKeySTLUFKJTWQAKNP-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.23
Rot. Bonds5

About methyl 4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzoate

methyl 4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzoate (PubChem CID 600165) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzoate
PubChem CID600165
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H23N3O3/c1-26-20(25)16-7-9-17(10-8-16)21-19(24)15-22-11-13-23(14-12-22)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,21,24)
InChIKeySTLUFKJTWQAKNP-UHFFFAOYSA-N
XLogP2.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzoate (CID 600165) is methyl 4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzoate?
The InChIKey is STLUFKJTWQAKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-26-20(25)16-7-9-17(10-8-16)21-19(24)15-22-11-13-23(14-12-22)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,21,24).
What are the key properties of methyl 4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzoate?
methyl 4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzoate has a molecular weight of 353.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 600165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).