ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate;dihydrochloride

C21H28Cl2N4O3 — CID 24835213

IUPACethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate;dihydrochloride
SMILESCCOC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H26N4O3.2ClH/c1-2-28-21(27)17-6-8-18(9-7-17)23-20(26)10-12-24-13-15-25(16-14-24)19-5-3-4-11-22-19;;/h3-9,11H,2,10,12-16H2,1H3,(H,23,26);2*1H
InChIKeyVSDKBDMCFNAYRN-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.25
Rot. Bonds7

About ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate;dihydrochloride

ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate;dihydrochloride (PubChem CID 24835213) has the molecular formula C21H28Cl2N4O3 and a molecular weight of 455.39 g/mol. Its IUPAC name is ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate;dihydrochloride
PubChem CID24835213
Molecular FormulaC21H28Cl2N4O3
Molecular Weight455.39 g/mol
Exact Mass454.15
IUPAC Nameethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate;dihydrochloride
SMILESCCOC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H26N4O3.2ClH/c1-2-28-21(27)17-6-8-18(9-7-17)23-20(26)10-12-24-13-15-25(16-14-24)19-5-3-4-11-22-19;;/h3-9,11H,2,10,12-16H2,1H3,(H,23,26);2*1H
InChIKeyVSDKBDMCFNAYRN-UHFFFAOYSA-N
XLogP3.25
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate;dihydrochloride?
The IUPAC name of ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate;dihydrochloride (CID 24835213) is ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate;dihydrochloride.
What is the SMILES notation for ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate;dihydrochloride?
The canonical SMILES for ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate;dihydrochloride is CCOC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.Cl.Cl.
What is the InChIKey of ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate;dihydrochloride?
The InChIKey is VSDKBDMCFNAYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.2ClH/c1-2-28-21(27)17-6-8-18(9-7-17)23-20(26)10-12-24-13-15-25(16-14-24)19-5-3-4-11-22-19;;/h3-9,11H,2,10,12-16H2,1H3,(H,23,26);2*1H.
What are the key properties of ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate;dihydrochloride?
ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate;dihydrochloride has a molecular weight of 455.39 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate;dihydrochloride is sourced from PubChem (CID 24835213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).