4-[(3-butoxy-4-methoxyphenyl)methylamino]-5-chloro-3-ethoxy-1H-pyridazin-6-one

C18H24ClN3O4 — CID 3088338

IUPAC4-[(3-butoxy-4-methoxyphenyl)methylamino]-5-chloro-3-ethoxy-1H-pyridazin-6-one
SMILESCCCCOc1cc(CNc2c(OCC)n[nH]c(=O)c2Cl)ccc1OC
InChIInChI=1S/C18H24ClN3O4/c1-4-6-9-26-14-10-12(7-8-13(14)24-3)11-20-16-15(19)17(23)21-22-18(16)25-5-2/h7-8,10H,4-6,9,11H2,1-3H3,(H2,20,21,23)
InChIKeyGCRLEWGSFMYVOZ-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.62
Rot. Bonds10

About 4-[(3-butoxy-4-methoxyphenyl)methylamino]-5-chloro-3-ethoxy-1H-pyridazin-6-one

4-[(3-butoxy-4-methoxyphenyl)methylamino]-5-chloro-3-ethoxy-1H-pyridazin-6-one (PubChem CID 3088338) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is 4-[(3-butoxy-4-methoxyphenyl)methylamino]-5-chloro-3-ethoxy-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(3-butoxy-4-methoxyphenyl)methylamino]-5-chloro-3-ethoxy-1H-pyridazin-6-one
PubChem CID3088338
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Name4-[(3-butoxy-4-methoxyphenyl)methylamino]-5-chloro-3-ethoxy-1H-pyridazin-6-one
SMILESCCCCOc1cc(CNc2c(OCC)n[nH]c(=O)c2Cl)ccc1OC
InChIInChI=1S/C18H24ClN3O4/c1-4-6-9-26-14-10-12(7-8-13(14)24-3)11-20-16-15(19)17(23)21-22-18(16)25-5-2/h7-8,10H,4-6,9,11H2,1-3H3,(H2,20,21,23)
InChIKeyGCRLEWGSFMYVOZ-UHFFFAOYSA-N
XLogP3.62
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(1-methylethoxy)-
CID 3088339
4-chloro-5-((3,4-dimethoxyphenethyl)amino)pyridazin-3(2H)-one
CID 728312
2-[(3,4-Dimethoxyphenyl)methyl]-6-[2-(2-methoxyphenoxy)ethylamino]pyridazin-3-one
CID 117627841
Nip-520
CID 9893306
3(2H)-Pyridazinone, 4-chloro-5-(((4-methoxy-3-propoxyphenyl)methyl)amino)-2-methyl-
CID 3065184
5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one
CID 51099695
4-Chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one
CID 71940017
4-Chloro-2-[[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methyl]-5-[2-(2-methoxyphenoxy)ethylamino]pyridazin-3-one
CID 145950519
4-Chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-[2-(2-methoxyphenoxy)ethylamino]pyridazin-3-one
CID 145951014
4-Chloro-2-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-5-[2-(2-methoxyphenoxy)ethylamino]pyridazin-3-one
CID 145951166

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butoxy-4-methoxyphenyl)methylamino]-5-chloro-3-ethoxy-1H-pyridazin-6-one?
The IUPAC name of 4-[(3-butoxy-4-methoxyphenyl)methylamino]-5-chloro-3-ethoxy-1H-pyridazin-6-one (CID 3088338) is 4-[(3-butoxy-4-methoxyphenyl)methylamino]-5-chloro-3-ethoxy-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(3-butoxy-4-methoxyphenyl)methylamino]-5-chloro-3-ethoxy-1H-pyridazin-6-one?
The canonical SMILES for 4-[(3-butoxy-4-methoxyphenyl)methylamino]-5-chloro-3-ethoxy-1H-pyridazin-6-one is CCCCOc1cc(CNc2c(OCC)n[nH]c(=O)c2Cl)ccc1OC.
What is the InChIKey of 4-[(3-butoxy-4-methoxyphenyl)methylamino]-5-chloro-3-ethoxy-1H-pyridazin-6-one?
The InChIKey is GCRLEWGSFMYVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4/c1-4-6-9-26-14-10-12(7-8-13(14)24-3)11-20-16-15(19)17(23)21-22-18(16)25-5-2/h7-8,10H,4-6,9,11H2,1-3H3,(H2,20,21,23).
What are the key properties of 4-[(3-butoxy-4-methoxyphenyl)methylamino]-5-chloro-3-ethoxy-1H-pyridazin-6-one?
4-[(3-butoxy-4-methoxyphenyl)methylamino]-5-chloro-3-ethoxy-1H-pyridazin-6-one has a molecular weight of 381.86 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butoxy-4-methoxyphenyl)methylamino]-5-chloro-3-ethoxy-1H-pyridazin-6-one is sourced from PubChem (CID 3088338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).