2-tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one

C22H32ClN3O2 — CID 14302931

IUPAC2-tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one
SMILESCCCCCc1ccc(OCCNc2cnn(C(C)(C)C)c(=O)c2Cl)c(C)c1
InChIInChI=1S/C22H32ClN3O2/c1-6-7-8-9-17-10-11-19(16(2)14-17)28-13-12-24-18-15-25-26(22(3,4)5)21(27)20(18)23/h10-11,14-15,24H,6-9,12-13H2,1-5H3
InChIKeyQXJCIFRFTICGSG-UHFFFAOYSA-N
MW405.97 g/mol
LogP5.18
Rot. Bonds9

About 2-tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one

2-tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one (PubChem CID 14302931) has the molecular formula C22H32ClN3O2 and a molecular weight of 405.97 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one
PubChem CID14302931
Molecular FormulaC22H32ClN3O2
Molecular Weight405.97 g/mol
Exact Mass405.22
IUPAC Name2-tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one
SMILESCCCCCc1ccc(OCCNc2cnn(C(C)(C)C)c(=O)c2Cl)c(C)c1
InChIInChI=1S/C22H32ClN3O2/c1-6-7-8-9-17-10-11-19(16(2)14-17)28-13-12-24-18-15-25-26(22(3,4)5)21(27)20(18)23/h10-11,14-15,24H,6-9,12-13H2,1-5H3
InChIKeyQXJCIFRFTICGSG-UHFFFAOYSA-N
XLogP5.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.97
LogP ≤ 55.18
H-Bond Donors ≤ 51
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 2-tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one (CID 14302931) is 2-tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one is CCCCCc1ccc(OCCNc2cnn(C(C)(C)C)c(=O)c2Cl)c(C)c1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one?
The InChIKey is QXJCIFRFTICGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O2/c1-6-7-8-9-17-10-11-19(16(2)14-17)28-13-12-24-18-15-25-26(22(3,4)5)21(27)20(18)23/h10-11,14-15,24H,6-9,12-13H2,1-5H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one has a molecular weight of 405.97 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one is sourced from PubChem (CID 14302931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).