3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine

C21H29N3O2 — CID 158445104

IUPAC3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine
SMILESCCc1cc(Cc2ccc(OC)c(OCCCN3CCCC3)c2)cnn1
InChIInChI=1S/C21H29N3O2/c1-3-19-14-18(16-22-23-19)13-17-7-8-20(25-2)21(15-17)26-12-6-11-24-9-4-5-10-24/h7-8,14-16H,3-6,9-13H2,1-2H3
InChIKeyHDHIMLDMIZOHAK-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.50
Rot. Bonds9

About 3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine

3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine (PubChem CID 158445104) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine.

Molecular Properties

Compound Name3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine
PubChem CID158445104
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine
SMILESCCc1cc(Cc2ccc(OC)c(OCCCN3CCCC3)c2)cnn1
InChIInChI=1S/C21H29N3O2/c1-3-19-14-18(16-22-23-19)13-17-7-8-20(25-2)21(15-17)26-12-6-11-24-9-4-5-10-24/h7-8,14-16H,3-6,9-13H2,1-2H3
InChIKeyHDHIMLDMIZOHAK-UHFFFAOYSA-N
XLogP3.50
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine?
The IUPAC name of 3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine (CID 158445104) is 3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine.
What is the SMILES notation for 3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine?
The canonical SMILES for 3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine is CCc1cc(Cc2ccc(OC)c(OCCCN3CCCC3)c2)cnn1.
What is the InChIKey of 3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine?
The InChIKey is HDHIMLDMIZOHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-3-19-14-18(16-22-23-19)13-17-7-8-20(25-2)21(15-17)26-12-6-11-24-9-4-5-10-24/h7-8,14-16H,3-6,9-13H2,1-2H3.
What are the key properties of 3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine?
3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine has a molecular weight of 355.48 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine is sourced from PubChem (CID 158445104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).