methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate

C21H25N3O3 — CID 2231830

IUPACmethyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H25N3O3/c1-27-21(26)18-8-5-9-19(14-18)22-20(25)16-24-12-10-23(11-13-24)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H,22,25)
InChIKeyYRUWRRQVTPWPMT-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.23
Rot. Bonds6

About methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate

methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate (PubChem CID 2231830) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate
PubChem CID2231830
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H25N3O3/c1-27-21(26)18-8-5-9-19(14-18)22-20(25)16-24-12-10-23(11-13-24)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H,22,25)
InChIKeyYRUWRRQVTPWPMT-UHFFFAOYSA-N
XLogP2.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
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 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate (CID 2231830) is methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate?
The InChIKey is YRUWRRQVTPWPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-27-21(26)18-8-5-9-19(14-18)22-20(25)16-24-12-10-23(11-13-24)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H,22,25).
What are the key properties of methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate?
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 2231830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).