N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline

C26H32N4O — CID 16742746

IUPACN-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline
SMILESCOc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIInChI=1S/C26H32N4O/c1-31-25-14-9-22(10-15-25)26-16-13-24(28-29-26)6-5-17-27-23-11-7-21(8-12-23)20-30-18-3-2-4-19-30/h7-16,27H,2-6,17-20H2,1H3
InChIKeyUKHHETYTQCSWPT-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.18
Rot. Bonds9

About N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline

N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline (PubChem CID 16742746) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline
PubChem CID16742746
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC NameN-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline
SMILESCOc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIInChI=1S/C26H32N4O/c1-31-25-14-9-22(10-15-25)26-16-13-24(28-29-26)6-5-17-27-23-11-7-21(8-12-23)20-30-18-3-2-4-19-30/h7-16,27H,2-6,17-20H2,1H3
InChIKeyUKHHETYTQCSWPT-UHFFFAOYSA-N
XLogP5.18
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline?
The IUPAC name of N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline (CID 16742746) is N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline.
What is the SMILES notation for N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline?
The canonical SMILES for N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline is COc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1.
What is the InChIKey of N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline?
The InChIKey is UKHHETYTQCSWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-31-25-14-9-22(10-15-25)26-16-13-24(28-29-26)6-5-17-27-23-11-7-21(8-12-23)20-30-18-3-2-4-19-30/h7-16,27H,2-6,17-20H2,1H3.
What are the key properties of N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline?
N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline has a molecular weight of 416.57 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline is sourced from PubChem (CID 16742746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).