N-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide

C24H27N3O3 — CID 121051925

IUPACN-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCc1cc(C)cc(OCCNC(=O)Cn2nc(-c3cc(C)ccc3C)ccc2=O)c1
InChIInChI=1S/C24H27N3O3/c1-16-5-6-19(4)21(14-16)22-7-8-24(29)27(26-22)15-23(28)25-9-10-30-20-12-17(2)11-18(3)13-20/h5-8,11-14H,9-10,15H2,1-4H3,(H,25,28)
InChIKeySHRYPSQEIVRADI-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.34
Rot. Bonds7

About N-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide

N-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 121051925) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID121051925
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCc1cc(C)cc(OCCNC(=O)Cn2nc(-c3cc(C)ccc3C)ccc2=O)c1
InChIInChI=1S/C24H27N3O3/c1-16-5-6-19(4)21(14-16)22-7-8-24(29)27(26-22)15-23(28)25-9-10-30-20-12-17(2)11-18(3)13-20/h5-8,11-14H,9-10,15H2,1-4H3,(H,25,28)
InChIKeySHRYPSQEIVRADI-UHFFFAOYSA-N
XLogP3.34
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenoxy)ethyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050625
N-(2-chloro-4-methylphenyl)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 23609008
N-(2-methoxyethyl)-2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 3224443
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(1-phenylethyl)acetamide
CID 121051905
methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7672095
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7672128
N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide
CID 121051981
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 7672092
N-(2,3-dichlorophenyl)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7672207
N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 19171375
2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 5099385
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 121050192

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide (CID 121051925) is N-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide is Cc1cc(C)cc(OCCNC(=O)Cn2nc(-c3cc(C)ccc3C)ccc2=O)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is SHRYPSQEIVRADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16-5-6-19(4)21(14-16)22-7-8-24(29)27(26-22)15-23(28)25-9-10-30-20-12-17(2)11-18(3)13-20/h5-8,11-14H,9-10,15H2,1-4H3,(H,25,28).
What are the key properties of N-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide?
N-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 405.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 121051925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).