[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone

C22H21ClN4O2 — CID 139416304

IUPAC[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone
SMILESNc1ccc(C2CCN(C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)CC2)nn1
InChIInChI=1S/C22H21ClN4O2/c23-17-3-7-19(8-4-17)29-18-5-1-16(2-6-18)22(28)27-13-11-15(12-14-27)20-9-10-21(24)26-25-20/h1-10,15H,11-14H2,(H2,24,26)
InChIKeyFWTVTWBFWDOZKV-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.52
Rot. Bonds4

About [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone

[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone (PubChem CID 139416304) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone
PubChem CID139416304
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone
SMILESNc1ccc(C2CCN(C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)CC2)nn1
InChIInChI=1S/C22H21ClN4O2/c23-17-3-7-19(8-4-17)29-18-5-1-16(2-6-18)22(28)27-13-11-15(12-14-27)20-9-10-21(24)26-25-20/h1-10,15H,11-14H2,(H2,24,26)
InChIKeyFWTVTWBFWDOZKV-UHFFFAOYSA-N
XLogP4.52
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone?
The IUPAC name of [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone (CID 139416304) is [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone.
What is the SMILES notation for [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone?
The canonical SMILES for [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone is Nc1ccc(C2CCN(C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)CC2)nn1.
What is the InChIKey of [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone?
The InChIKey is FWTVTWBFWDOZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c23-17-3-7-19(8-4-17)29-18-5-1-16(2-6-18)22(28)27-13-11-15(12-14-27)20-9-10-21(24)26-25-20/h1-10,15H,11-14H2,(H2,24,26).
What are the key properties of [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone?
[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone has a molecular weight of 408.89 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-chlorophenoxy)phenyl]methanone is sourced from PubChem (CID 139416304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).