4-[4-[[4-(2-piperidin-4-ylethoxy)phenyl]methyl]anilino]pyridazine-3-carboxylic acid

C25H28N4O3 — CID 148665953

IUPAC4-[4-[[4-(2-piperidin-4-ylethoxy)phenyl]methyl]anilino]pyridazine-3-carboxylic acid
SMILESO=C(O)c1nnccc1Nc1ccc(Cc2ccc(OCCC3CCNCC3)cc2)cc1
InChIInChI=1S/C25H28N4O3/c30-25(31)24-23(11-15-27-29-24)28-21-5-1-19(2-6-21)17-20-3-7-22(8-4-20)32-16-12-18-9-13-26-14-10-18/h1-8,11,15,18,26H,9-10,12-14,16-17H2,(H,27,28)(H,30,31)
InChIKeyNOSOFFKBPYNVKW-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.28
Rot. Bonds9

About 4-[4-[[4-(2-piperidin-4-ylethoxy)phenyl]methyl]anilino]pyridazine-3-carboxylic acid

4-[4-[[4-(2-piperidin-4-ylethoxy)phenyl]methyl]anilino]pyridazine-3-carboxylic acid (PubChem CID 148665953) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[4-[[4-(2-piperidin-4-ylethoxy)phenyl]methyl]anilino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[4-(2-piperidin-4-ylethoxy)phenyl]methyl]anilino]pyridazine-3-carboxylic acid
PubChem CID148665953
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name4-[4-[[4-(2-piperidin-4-ylethoxy)phenyl]methyl]anilino]pyridazine-3-carboxylic acid
SMILESO=C(O)c1nnccc1Nc1ccc(Cc2ccc(OCCC3CCNCC3)cc2)cc1
InChIInChI=1S/C25H28N4O3/c30-25(31)24-23(11-15-27-29-24)28-21-5-1-19(2-6-21)17-20-3-7-22(8-4-20)32-16-12-18-9-13-26-14-10-18/h1-8,11,15,18,26H,9-10,12-14,16-17H2,(H,27,28)(H,30,31)
InChIKeyNOSOFFKBPYNVKW-UHFFFAOYSA-N
XLogP4.28
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(2-piperidin-4-ylethoxy)phenyl]methyl]anilino]pyridazine-3-carboxylic acid?
The IUPAC name of 4-[4-[[4-(2-piperidin-4-ylethoxy)phenyl]methyl]anilino]pyridazine-3-carboxylic acid (CID 148665953) is 4-[4-[[4-(2-piperidin-4-ylethoxy)phenyl]methyl]anilino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 4-[4-[[4-(2-piperidin-4-ylethoxy)phenyl]methyl]anilino]pyridazine-3-carboxylic acid?
The canonical SMILES for 4-[4-[[4-(2-piperidin-4-ylethoxy)phenyl]methyl]anilino]pyridazine-3-carboxylic acid is O=C(O)c1nnccc1Nc1ccc(Cc2ccc(OCCC3CCNCC3)cc2)cc1.
What is the InChIKey of 4-[4-[[4-(2-piperidin-4-ylethoxy)phenyl]methyl]anilino]pyridazine-3-carboxylic acid?
The InChIKey is NOSOFFKBPYNVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c30-25(31)24-23(11-15-27-29-24)28-21-5-1-19(2-6-21)17-20-3-7-22(8-4-20)32-16-12-18-9-13-26-14-10-18/h1-8,11,15,18,26H,9-10,12-14,16-17H2,(H,27,28)(H,30,31).
What are the key properties of 4-[4-[[4-(2-piperidin-4-ylethoxy)phenyl]methyl]anilino]pyridazine-3-carboxylic acid?
4-[4-[[4-(2-piperidin-4-ylethoxy)phenyl]methyl]anilino]pyridazine-3-carboxylic acid has a molecular weight of 432.52 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(2-piperidin-4-ylethoxy)phenyl]methyl]anilino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 148665953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).