2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid;dihydrochloride

C17H29Cl2N5O3 — CID 19602887

IUPAC2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)COc1ccc(N2CCN(CCC3CCNCC3)CC2)nn1
InChIInChI=1S/C17H27N5O3.2ClH/c23-17(24)13-25-16-2-1-15(19-20-16)22-11-9-21(10-12-22)8-5-14-3-6-18-7-4-14;;/h1-2,14,18H,3-13H2,(H,23,24);2*1H
InChIKeyRRFFBLGEWFJAMU-UHFFFAOYSA-N
MW422.36 g/mol
LogP1.30
Rot. Bonds7

About 2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid;dihydrochloride

2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid;dihydrochloride (PubChem CID 19602887) has the molecular formula C17H29Cl2N5O3 and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid;dihydrochloride
PubChem CID19602887
Molecular FormulaC17H29Cl2N5O3
Molecular Weight422.36 g/mol
Exact Mass421.16
IUPAC Name2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)COc1ccc(N2CCN(CCC3CCNCC3)CC2)nn1
InChIInChI=1S/C17H27N5O3.2ClH/c23-17(24)13-25-16-2-1-15(19-20-16)22-11-9-21(10-12-22)8-5-14-3-6-18-7-4-14;;/h1-2,14,18H,3-13H2,(H,23,24);2*1H
InChIKeyRRFFBLGEWFJAMU-UHFFFAOYSA-N
XLogP1.30
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid;dihydrochloride?
The IUPAC name of 2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid;dihydrochloride (CID 19602887) is 2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid;dihydrochloride.
What is the SMILES notation for 2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid;dihydrochloride?
The canonical SMILES for 2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid;dihydrochloride is Cl.Cl.O=C(O)COc1ccc(N2CCN(CCC3CCNCC3)CC2)nn1.
What is the InChIKey of 2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid;dihydrochloride?
The InChIKey is RRFFBLGEWFJAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3.2ClH/c23-17(24)13-25-16-2-1-15(19-20-16)22-11-9-21(10-12-22)8-5-14-3-6-18-7-4-14;;/h1-2,14,18H,3-13H2,(H,23,24);2*1H.
What are the key properties of 2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid;dihydrochloride?
2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid;dihydrochloride has a molecular weight of 422.36 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid;dihydrochloride is sourced from PubChem (CID 19602887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).