ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate

C20H25ClN4O3 — CID 14989315

IUPACethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCN2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIInChI=1S/C20H25ClN4O3/c1-2-27-20(26)16-4-6-17(7-5-16)28-15-3-10-24-11-13-25(14-12-24)19-9-8-18(21)22-23-19/h4-9H,2-3,10-15H2,1H3
InChIKeyVBTRYUKTYXBVRM-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.90
Rot. Bonds8

About ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate

ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate (PubChem CID 14989315) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate
PubChem CID14989315
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Nameethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCN2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIInChI=1S/C20H25ClN4O3/c1-2-27-20(26)16-4-6-17(7-5-16)28-15-3-10-24-11-13-25(14-12-24)19-9-8-18(21)22-23-19/h4-9H,2-3,10-15H2,1H3
InChIKeyVBTRYUKTYXBVRM-UHFFFAOYSA-N
XLogP2.90
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzoate
CID 19773562
ethyl 4-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]benzoate
CID 14989326
ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55579197
ethyl 4-[2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethoxy]benzoate
CID 142759928
3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propan-1-ol
CID 86762798
butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate
CID 166545921
3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate
CID 158361391
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
1-[4-[3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 155565090
ethyl 4-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]ethoxy]benzoate
CID 142759916
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
ethyl N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamate
CID 15124700

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate?
The IUPAC name of ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate (CID 14989315) is ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate.
What is the SMILES notation for ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate?
The canonical SMILES for ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate is CCOC(=O)c1ccc(OCCCN2CCN(c3ccc(Cl)nn3)CC2)cc1.
What is the InChIKey of ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate?
The InChIKey is VBTRYUKTYXBVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-2-27-20(26)16-4-6-17(7-5-16)28-15-3-10-24-11-13-25(14-12-24)19-9-8-18(21)22-23-19/h4-9H,2-3,10-15H2,1H3.
What are the key properties of ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate?
ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate has a molecular weight of 404.90 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate is sourced from PubChem (CID 14989315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).