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

C25H33BrN4O3 — CID 19755311

IUPAC3-[4-[[2-[[3-(5-bromo-2-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCc1ccc(Br)cc1OCC(O)CNC(C)(C)CNc1ccc(C2=NNC(=O)CC2)cc1
InChIInChI=1S/C25H33BrN4O3/c1-4-17-5-8-19(26)13-23(17)33-15-21(31)14-28-25(2,3)16-27-20-9-6-18(7-10-20)22-11-12-24(32)30-29-22/h5-10,13,21,27-28,31H,4,11-12,14-16H2,1-3H3,(H,30,32)
InChIKeyOALMAXOBYBNIBG-UHFFFAOYSA-N
MW517.47 g/mol
LogP3.85
Rot. Bonds11

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

3-[4-[[2-[[3-(5-bromo-2-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 19755311) has the molecular formula C25H33BrN4O3 and a molecular weight of 517.47 g/mol. Its IUPAC name is 3-[4-[[2-[[3-(5-bromo-2-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[[2-[[3-(5-bromo-2-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID19755311
Molecular FormulaC25H33BrN4O3
Molecular Weight517.47 g/mol
Exact Mass516.17
IUPAC Name3-[4-[[2-[[3-(5-bromo-2-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCc1ccc(Br)cc1OCC(O)CNC(C)(C)CNc1ccc(C2=NNC(=O)CC2)cc1
InChIInChI=1S/C25H33BrN4O3/c1-4-17-5-8-19(26)13-23(17)33-15-21(31)14-28-25(2,3)16-27-20-9-6-18(7-10-20)22-11-12-24(32)30-29-22/h5-10,13,21,27-28,31H,4,11-12,14-16H2,1-3H3,(H,30,32)
InChIKeyOALMAXOBYBNIBG-UHFFFAOYSA-N
XLogP3.85
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[2-[[3-(5-bromo-2-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one with MolForge

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Related Compounds

CID 183350
CID 183350
CID 14003379
CID 14003379
CID 13932424
CID 13932424
CID 13932425
CID 13932425
CID 14003377
CID 14003377
CID 14003381
CID 14003381
CID 14003383
CID 14003383
CID 14003385
CID 14003385
CID 14003387
CID 14003387
CID 14003390
CID 14003390
CID 14003391
CID 14003391
CID 14003393
CID 14003393

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[[3-(5-bromo-2-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[[2-[[3-(5-bromo-2-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 19755311) is 3-[4-[[2-[[3-(5-bromo-2-ethylphenoxy)-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-bromo-2-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[[2-[[3-(5-bromo-2-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one is CCc1ccc(Br)cc1OCC(O)CNC(C)(C)CNc1ccc(C2=NNC(=O)CC2)cc1.
What is the InChIKey of 3-[4-[[2-[[3-(5-bromo-2-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is OALMAXOBYBNIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN4O3/c1-4-17-5-8-19(26)13-23(17)33-15-21(31)14-28-25(2,3)16-27-20-9-6-18(7-10-20)22-11-12-24(32)30-29-22/h5-10,13,21,27-28,31H,4,11-12,14-16H2,1-3H3,(H,30,32).
What are the key properties of 3-[4-[[2-[[3-(5-bromo-2-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[[2-[[3-(5-bromo-2-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 517.47 g/mol, XLogP of 3.85, 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-bromo-2-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 19755311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).