3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

C19H24N4O4 — CID 110809804

IUPAC3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1ccccc1OCC(=O)N1CCCN(C(=O)C2=NNC(=O)CC2)CC1
InChIInChI=1S/C19H24N4O4/c1-14-5-2-3-6-16(14)27-13-18(25)22-9-4-10-23(12-11-22)19(26)15-7-8-17(24)21-20-15/h2-3,5-6H,4,7-13H2,1H3,(H,21,24)
InChIKeyCYHPCXLKFWYSKH-UHFFFAOYSA-N
MW372.43 g/mol
LogP0.70
Rot. Bonds4

About 3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 110809804) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID110809804
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1ccccc1OCC(=O)N1CCCN(C(=O)C2=NNC(=O)CC2)CC1
InChIInChI=1S/C19H24N4O4/c1-14-5-2-3-6-16(14)27-13-18(25)22-9-4-10-23(12-11-22)19(26)15-7-8-17(24)21-20-15/h2-3,5-6H,4,7-13H2,1H3,(H,21,24)
InChIKeyCYHPCXLKFWYSKH-UHFFFAOYSA-N
XLogP0.70
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one with MolForge

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Related Compounds

2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798910
ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate
CID 110799178
2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809800
3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 9335607
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39572448
3-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110802732
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39712313
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547093
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 55552002
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366126

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (CID 110809804) is 3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is Cc1ccccc1OCC(=O)N1CCCN(C(=O)C2=NNC(=O)CC2)CC1.
What is the InChIKey of 3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is CYHPCXLKFWYSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-14-5-2-3-6-16(14)27-13-18(25)22-9-4-10-23(12-11-22)19(26)15-7-8-17(24)21-20-15/h2-3,5-6H,4,7-13H2,1H3,(H,21,24).
What are the key properties of 3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 372.43 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 110809804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).