3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one

C19H24N4O2 — CID 56778438

IUPAC3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCCN(c3cccnn3)CC2)cc1
InChIInChI=1S/C19H24N4O2/c1-16-5-7-17(8-6-16)25-15-9-19(24)23-12-3-11-22(13-14-23)18-4-2-10-20-21-18/h2,4-8,10H,3,9,11-15H2,1H3
InChIKeyBOYKCSKJEDVJFK-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.29
Rot. Bonds5

About 3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one

3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 56778438) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
PubChem CID56778438
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCCN(c3cccnn3)CC2)cc1
InChIInChI=1S/C19H24N4O2/c1-16-5-7-17(8-6-16)25-15-9-19(24)23-12-3-11-22(13-14-23)18-4-2-10-20-21-18/h2,4-8,10H,3,9,11-15H2,1H3
InChIKeyBOYKCSKJEDVJFK-UHFFFAOYSA-N
XLogP2.29
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-4-pyridin-2-ylbutan-1-one
CID 56780008
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826
1-[4-(4-methylphenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 113075303
(4-methylphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060278
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798285
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 2423189
3-phenyl-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one
CID 121060327
2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833378
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenoxy)propan-1-one
CID 80707475
5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 86905077
1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110638149
3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 108544354

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one (CID 56778438) is 3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one is Cc1ccc(OCCC(=O)N2CCCN(c3cccnn3)CC2)cc1.
What is the InChIKey of 3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is BOYKCSKJEDVJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-16-5-7-17(8-6-16)25-15-9-19(24)23-12-3-11-22(13-14-23)18-4-2-10-20-21-18/h2,4-8,10H,3,9,11-15H2,1H3.
What are the key properties of 3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one?
3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 340.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 56778438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).