3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C23H29ClN4O3 — CID 10741960

IUPAC3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1ccc(Cl)c(OCC(O)CNCCNc2ccc(C3=NNC(=O)CC3C)cc2)c1
InChIInChI=1S/C23H29ClN4O3/c1-15-3-8-20(24)21(11-15)31-14-19(29)13-25-9-10-26-18-6-4-17(5-7-18)23-16(2)12-22(30)27-28-23/h3-8,11,16,19,25-26,29H,9-10,12-14H2,1-2H3,(H,27,30)
InChIKeyXBFQUMFKOSYARH-UHFFFAOYSA-N
MW444.96 g/mol
LogP2.95
Rot. Bonds10

About 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 10741960) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID10741960
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC Name3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1ccc(Cl)c(OCC(O)CNCCNc2ccc(C3=NNC(=O)CC3C)cc2)c1
InChIInChI=1S/C23H29ClN4O3/c1-15-3-8-20(24)21(11-15)31-14-19(29)13-25-9-10-26-18-6-4-17(5-7-18)23-16(2)12-22(30)27-28-23/h3-8,11,16,19,25-26,29H,9-10,12-14H2,1-2H3,(H,27,30)
InChIKeyXBFQUMFKOSYARH-UHFFFAOYSA-N
XLogP2.95
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 10741960) is 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is Cc1ccc(Cl)c(OCC(O)CNCCNc2ccc(C3=NNC(=O)CC3C)cc2)c1.
What is the InChIKey of 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is XBFQUMFKOSYARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-15-3-8-20(24)21(11-15)31-14-19(29)13-25-9-10-26-18-6-4-17(5-7-18)23-16(2)12-22(30)27-28-23/h3-8,11,16,19,25-26,29H,9-10,12-14H2,1-2H3,(H,27,30).
What are the key properties of 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 444.96 g/mol, XLogP of 2.95, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 10741960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).