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

C26H36N4O3 — CID 19755320

IUPAC3-[4-[[2-[[3-(5-ethyl-2-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCc1ccc(C)c(OCC(O)CNC(C)(C)CNc2ccc(C3=NNC(=O)CC3)cc2)c1
InChIInChI=1S/C26H36N4O3/c1-5-19-7-6-18(2)24(14-19)33-16-22(31)15-28-26(3,4)17-27-21-10-8-20(9-11-21)23-12-13-25(32)30-29-23/h6-11,14,22,27-28,31H,5,12-13,15-17H2,1-4H3,(H,30,32)
InChIKeyZDEDGKBZGNSGPO-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.39
Rot. Bonds11

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

3-[4-[[2-[[3-(5-ethyl-2-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 19755320) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-[4-[[2-[[3-(5-ethyl-2-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[[2-[[3-(5-ethyl-2-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID19755320
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name3-[4-[[2-[[3-(5-ethyl-2-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCc1ccc(C)c(OCC(O)CNC(C)(C)CNc2ccc(C3=NNC(=O)CC3)cc2)c1
InChIInChI=1S/C26H36N4O3/c1-5-19-7-6-18(2)24(14-19)33-16-22(31)15-28-26(3,4)17-27-21-10-8-20(9-11-21)23-12-13-25(32)30-29-23/h6-11,14,22,27-28,31H,5,12-13,15-17H2,1-4H3,(H,30,32)
InChIKeyZDEDGKBZGNSGPO-UHFFFAOYSA-N
XLogP3.39
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[[3-(5-ethyl-2-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[[2-[[3-(5-ethyl-2-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 19755320) is 3-[4-[[2-[[3-(5-ethyl-2-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[[2-[[3-(5-ethyl-2-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[[2-[[3-(5-ethyl-2-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one is CCc1ccc(C)c(OCC(O)CNC(C)(C)CNc2ccc(C3=NNC(=O)CC3)cc2)c1.
What is the InChIKey of 3-[4-[[2-[[3-(5-ethyl-2-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is ZDEDGKBZGNSGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-5-19-7-6-18(2)24(14-19)33-16-22(31)15-28-26(3,4)17-27-21-10-8-20(9-11-21)23-12-13-25(32)30-29-23/h6-11,14,22,27-28,31H,5,12-13,15-17H2,1-4H3,(H,30,32).
What are the key properties of 3-[4-[[2-[[3-(5-ethyl-2-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[[2-[[3-(5-ethyl-2-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 452.60 g/mol, XLogP of 3.39, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[[3-(5-ethyl-2-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 19755320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).