N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide

C26H29N5O5 — CID 121059512

IUPACN-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide
SMILESCOc1ccc(-c2nnc3ccc(OCCNC(=O)C(C)Oc4cc(C)cc(C)c4)nn23)c(OC)c1
InChIInChI=1S/C26H29N5O5/c1-16-12-17(2)14-20(13-16)36-18(3)26(32)27-10-11-35-24-9-8-23-28-29-25(31(23)30-24)21-7-6-19(33-4)15-22(21)34-5/h6-9,12-15,18H,10-11H2,1-5H3,(H,27,32)
InChIKeyJMGNOUOBADBOJW-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.39
Rot. Bonds10

About N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide

N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide (PubChem CID 121059512) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide.

Molecular Properties

Compound NameN-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide
PubChem CID121059512
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC NameN-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide
SMILESCOc1ccc(-c2nnc3ccc(OCCNC(=O)C(C)Oc4cc(C)cc(C)c4)nn23)c(OC)c1
InChIInChI=1S/C26H29N5O5/c1-16-12-17(2)14-20(13-16)36-18(3)26(32)27-10-11-35-24-9-8-23-28-29-25(31(23)30-24)21-7-6-19(33-4)15-22(21)34-5/h6-9,12-15,18H,10-11H2,1-5H3,(H,27,32)
InChIKeyJMGNOUOBADBOJW-UHFFFAOYSA-N
XLogP3.39
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenoxy)-N-[2-[[3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059454
2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059415
2-(4-ethoxyphenoxy)-N-[2-[[3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059455
2-(4-ethylphenoxy)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059443
2-(4-ethoxyphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 121059397
2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 121059402
2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
CID 121059304
N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-ethylphenoxy)propanamide
CID 121059491
N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,5-diethoxybenzenesulfonamide
CID 121059309
2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059489
2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059420
N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide
CID 42109300

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide?
The IUPAC name of N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide (CID 121059512) is N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide.
What is the SMILES notation for N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide?
The canonical SMILES for N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide is COc1ccc(-c2nnc3ccc(OCCNC(=O)C(C)Oc4cc(C)cc(C)c4)nn23)c(OC)c1.
What is the InChIKey of N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide?
The InChIKey is JMGNOUOBADBOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-16-12-17(2)14-20(13-16)36-18(3)26(32)27-10-11-35-24-9-8-23-28-29-25(31(23)30-24)21-7-6-19(33-4)15-22(21)34-5/h6-9,12-15,18H,10-11H2,1-5H3,(H,27,32).
What are the key properties of N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide?
N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide has a molecular weight of 491.55 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide is sourced from PubChem (CID 121059512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).