5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one

C16H18ClN3O3 — CID 51099695

IUPAC5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one
SMILESCC(C)(CNc1cn[nH]c(=O)c1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H18ClN3O3/c1-16(2,9-18-11-8-19-20-15(21)14(11)17)10-3-4-12-13(7-10)23-6-5-22-12/h3-4,7-8H,5-6,9H2,1-2H3,(H2,18,20,21)
InChIKeyOKQOVXNIKAAUCK-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.58
Rot. Bonds4

About 5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one

5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one (PubChem CID 51099695) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one
PubChem CID51099695
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one
SMILESCC(C)(CNc1cn[nH]c(=O)c1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H18ClN3O3/c1-16(2,9-18-11-8-19-20-15(21)14(11)17)10-3-4-12-13(7-10)23-6-5-22-12/h3-4,7-8H,5-6,9H2,1-2H3,(H2,18,20,21)
InChIKeyOKQOVXNIKAAUCK-UHFFFAOYSA-N
XLogP2.58
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one with MolForge

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Related Compounds

NZ 107
CID 129496
3(2H)-Pyridazinone, 4-bromo-5-(((3-butoxy-4-methoxyphenyl)methyl)amino)-
CID 3065185
3(2H)-Pyridazinone, 5-(((3-butoxy-4-methoxyphenyl)methyl)amino)-4-chloro-6-ethoxy-
CID 3088338
3(2H)-Pyridazinone, 5-(((3-butoxy-4-methoxyphenyl)methyl)amino)-4-chloro-6-(1-methylethoxy)-
CID 3088339
4-chloro-5-((3,4-dimethoxyphenethyl)amino)pyridazin-3(2H)-one
CID 728312
3(2H)-Pyridazinone, 4-chloro-5-(((4-methoxy-3-propoxyphenyl)methyl)amino)-2-methyl-
CID 3065184
5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one
CID 47072413
5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one
CID 47072417
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one
CID 51099694
4-Chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one
CID 71940017
4-Chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-[2-(2-methoxyphenoxy)ethylamino]pyridazin-3-one
CID 145951014
Nip 502
CID 130955

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one (CID 51099695) is 5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one is CC(C)(CNc1cn[nH]c(=O)c1Cl)c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one?
The InChIKey is OKQOVXNIKAAUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-16(2,9-18-11-8-19-20-15(21)14(11)17)10-3-4-12-13(7-10)23-6-5-22-12/h3-4,7-8H,5-6,9H2,1-2H3,(H2,18,20,21).
What are the key properties of 5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one?
5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one has a molecular weight of 335.79 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one is sourced from PubChem (CID 51099695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).