ethyl 4-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]benzoate

C20H26N4O2 — CID 56668931

IUPACethyl 4-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCN2CCN(c3ccc(C)nn3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-3-26-20(25)18-7-5-17(6-8-18)10-11-23-12-14-24(15-13-23)19-9-4-16(2)21-22-19/h4-9H,3,10-15H2,1-2H3
InChIKeyOVAQFRBRJLIFFI-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.33
Rot. Bonds6

About ethyl 4-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]benzoate

ethyl 4-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]benzoate (PubChem CID 56668931) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 4-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]benzoate
PubChem CID56668931
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Nameethyl 4-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCN2CCN(c3ccc(C)nn3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-3-26-20(25)18-7-5-17(6-8-18)10-11-23-12-14-24(15-13-23)19-9-4-16(2)21-22-19/h4-9H,3,10-15H2,1-2H3
InChIKeyOVAQFRBRJLIFFI-UHFFFAOYSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]benzoate?
The IUPAC name of ethyl 4-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]benzoate (CID 56668931) is ethyl 4-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]benzoate is CCOC(=O)c1ccc(CCN2CCN(c3ccc(C)nn3)CC2)cc1.
What is the InChIKey of ethyl 4-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]benzoate?
The InChIKey is OVAQFRBRJLIFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-3-26-20(25)18-7-5-17(6-8-18)10-11-23-12-14-24(15-13-23)19-9-4-16(2)21-22-19/h4-9H,3,10-15H2,1-2H3.
What are the key properties of ethyl 4-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]benzoate?
ethyl 4-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]benzoate has a molecular weight of 354.45 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]benzoate is sourced from PubChem (CID 56668931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).