2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one

C23H30N6O2 — CID 44579463

IUPAC2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one
SMILESCCOc1ccccc1N1CCN(CCCCn2nc(-n3ccnc3)ccc2=O)CC1
InChIInChI=1S/C23H30N6O2/c1-2-31-21-8-4-3-7-20(21)27-17-15-26(16-18-27)12-5-6-13-29-23(30)10-9-22(25-29)28-14-11-24-19-28/h3-4,7-11,14,19H,2,5-6,12-13,15-18H2,1H3
InChIKeyGMWCWFZGYRHQSM-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.43
Rot. Bonds9

About 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one

2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one (PubChem CID 44579463) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one
PubChem CID44579463
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one
SMILESCCOc1ccccc1N1CCN(CCCCn2nc(-n3ccnc3)ccc2=O)CC1
InChIInChI=1S/C23H30N6O2/c1-2-31-21-8-4-3-7-20(21)27-17-15-26(16-18-27)12-5-6-13-29-23(30)10-9-22(25-29)28-14-11-24-19-28/h3-4,7-11,14,19H,2,5-6,12-13,15-18H2,1H3
InChIKeyGMWCWFZGYRHQSM-UHFFFAOYSA-N
XLogP2.43
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one?
The IUPAC name of 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one (CID 44579463) is 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one?
The canonical SMILES for 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one is CCOc1ccccc1N1CCN(CCCCn2nc(-n3ccnc3)ccc2=O)CC1.
What is the InChIKey of 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one?
The InChIKey is GMWCWFZGYRHQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-2-31-21-8-4-3-7-20(21)27-17-15-26(16-18-27)12-5-6-13-29-23(30)10-9-22(25-29)28-14-11-24-19-28/h3-4,7-11,14,19H,2,5-6,12-13,15-18H2,1H3.
What are the key properties of 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one?
2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one has a molecular weight of 422.53 g/mol, XLogP of 2.43, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one is sourced from PubChem (CID 44579463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).