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

C25H34N4O3 — CID 139800033

IUPAC3-[4-[[2-[[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1cc(C)cc(OC[C@@H](O)CNC(C)(C)CNc2ccc(C3=NNC(=O)CC3)cc2)c1
InChIInChI=1S/C25H34N4O3/c1-17-11-18(2)13-22(12-17)32-15-21(30)14-27-25(3,4)16-26-20-7-5-19(6-8-20)23-9-10-24(31)29-28-23/h5-8,11-13,21,26-27,30H,9-10,14-16H2,1-4H3,(H,29,31)/t21-/m0/s1
InChIKeyZSDFHVWNNGEZRQ-NRFANRHFSA-N
MW438.57 g/mol
LogP3.14
Rot. Bonds10

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

3-[4-[[2-[[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 139800033) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[4-[[2-[[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[[2-[[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID139800033
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name3-[4-[[2-[[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1cc(C)cc(OC[C@@H](O)CNC(C)(C)CNc2ccc(C3=NNC(=O)CC3)cc2)c1
InChIInChI=1S/C25H34N4O3/c1-17-11-18(2)13-22(12-17)32-15-21(30)14-27-25(3,4)16-26-20-7-5-19(6-8-20)23-9-10-24(31)29-28-23/h5-8,11-13,21,26-27,30H,9-10,14-16H2,1-4H3,(H,29,31)/t21-/m0/s1
InChIKeyZSDFHVWNNGEZRQ-NRFANRHFSA-N
XLogP3.14
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[[2-[[3-(5-ethyl-2-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 19755320
3-[4-[[2-[[3-(5-bromo-2-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 19755311
3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 57258140
3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 10814388
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
3-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide
CID 14003391
2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 44785140
3-[4-[[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 10766530
1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride
CID 21237849
3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 11635098
(4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 139774173
3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 10741960

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[[2-[[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 139800033) is 3-[4-[[2-[[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[[2-[[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[[2-[[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one is Cc1cc(C)cc(OC[C@@H](O)CNC(C)(C)CNc2ccc(C3=NNC(=O)CC3)cc2)c1.
What is the InChIKey of 3-[4-[[2-[[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is ZSDFHVWNNGEZRQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-17-11-18(2)13-22(12-17)32-15-21(30)14-27-25(3,4)16-26-20-7-5-19(6-8-20)23-9-10-24(31)29-28-23/h5-8,11-13,21,26-27,30H,9-10,14-16H2,1-4H3,(H,29,31)/t21-/m0/s1.
What are the key properties of 3-[4-[[2-[[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[[2-[[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 438.57 g/mol, XLogP of 3.14, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 139800033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).