N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide

C27H29N5O3 — CID 122307143

IUPACN-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2ccc(Oc3ccc(-n4cnc(C)c4C)nn3)cc2)cc1
InChIInChI=1S/C27H29N5O3/c1-4-5-6-17-34-23-11-7-21(8-12-23)27(33)29-22-9-13-24(14-10-22)35-26-16-15-25(30-31-26)32-18-28-19(2)20(32)3/h7-16,18H,4-6,17H2,1-3H3,(H,29,33)
InChIKeyZMYZHQFNUJAEFQ-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.89
Rot. Bonds10

About N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide

N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide (PubChem CID 122307143) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide
PubChem CID122307143
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC NameN-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2ccc(Oc3ccc(-n4cnc(C)c4C)nn3)cc2)cc1
InChIInChI=1S/C27H29N5O3/c1-4-5-6-17-34-23-11-7-21(8-12-23)27(33)29-22-9-13-24(14-10-22)35-26-16-15-25(30-31-26)32-18-28-19(2)20(32)3/h7-16,18H,4-6,17H2,1-3H3,(H,29,33)
InChIKeyZMYZHQFNUJAEFQ-UHFFFAOYSA-N
XLogP5.89
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-pentoxy-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
CID 122307900
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]butanamide
CID 122306878
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-methoxybenzamide
CID 122306895
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-fluoro-4-methoxybenzamide
CID 122307134
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 122307141
2-cyclopropyl-N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]acetamide
CID 122307126
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]quinoline-2-carboxamide
CID 122307057
2-chloro-N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-fluorobenzamide
CID 122306929
4-ethyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]benzamide
CID 122305793
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-2-(trifluoromethoxy)benzamide
CID 122307129
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-benzothiophene-2-carboxamide
CID 122307132
1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 122307035

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide?
The IUPAC name of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide (CID 122307143) is N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide?
The canonical SMILES for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)Nc2ccc(Oc3ccc(-n4cnc(C)c4C)nn3)cc2)cc1.
What is the InChIKey of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide?
The InChIKey is ZMYZHQFNUJAEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-4-5-6-17-34-23-11-7-21(8-12-23)27(33)29-22-9-13-24(14-10-22)35-26-16-15-25(30-31-26)32-18-28-19(2)20(32)3/h7-16,18H,4-6,17H2,1-3H3,(H,29,33).
What are the key properties of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide?
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide has a molecular weight of 471.56 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-pentoxybenzamide is sourced from PubChem (CID 122307143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).