dimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate

C22H25N3O5 — CID 2998756

IUPACdimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C22H25N3O5/c1-29-21(27)16-8-9-18(22(28)30-2)19(14-16)23-20(26)15-24-10-12-25(13-11-24)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,23,26)
InChIKeyWMDMXLXBHLFTQM-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.02
Rot. Bonds6

About dimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 2998756) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is dimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID2998756
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Namedimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C22H25N3O5/c1-29-21(27)16-8-9-18(22(28)30-2)19(14-16)23-20(26)15-24-10-12-25(13-11-24)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,23,26)
InChIKeyWMDMXLXBHLFTQM-UHFFFAOYSA-N
XLogP2.02
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate (CID 2998756) is dimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of dimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is WMDMXLXBHLFTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-29-21(27)16-8-9-18(22(28)30-2)19(14-16)23-20(26)15-24-10-12-25(13-11-24)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,23,26).
What are the key properties of dimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 2998756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).