1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpyridazine-3,6-dione

C25H30N4O3 — CID 45482879

IUPAC1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpyridazine-3,6-dione
SMILESCOc1ccccc1N1CCN(CCCCn2c(=O)ccc(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C25H30N4O3/c1-32-23-12-6-5-11-22(23)27-19-17-26(18-20-27)15-7-8-16-28-24(30)13-14-25(31)29(28)21-9-3-2-4-10-21/h2-6,9-14H,7-8,15-20H2,1H3
InChIKeyRBLFCZAQJBFHEJ-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.61
Rot. Bonds8

About 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpyridazine-3,6-dione

1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpyridazine-3,6-dione (PubChem CID 45482879) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpyridazine-3,6-dione.

Molecular Properties

Compound Name1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpyridazine-3,6-dione
PubChem CID45482879
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpyridazine-3,6-dione
SMILESCOc1ccccc1N1CCN(CCCCn2c(=O)ccc(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C25H30N4O3/c1-32-23-12-6-5-11-22(23)27-19-17-26(18-20-27)15-7-8-16-28-24(30)13-14-25(31)29(28)21-9-3-2-4-10-21/h2-6,9-14H,7-8,15-20H2,1H3
InChIKeyRBLFCZAQJBFHEJ-UHFFFAOYSA-N
XLogP2.61
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpyridazine-3,6-dione?
The IUPAC name of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpyridazine-3,6-dione (CID 45482879) is 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpyridazine-3,6-dione.
What is the SMILES notation for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpyridazine-3,6-dione?
The canonical SMILES for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpyridazine-3,6-dione is COc1ccccc1N1CCN(CCCCn2c(=O)ccc(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpyridazine-3,6-dione?
The InChIKey is RBLFCZAQJBFHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-32-23-12-6-5-11-22(23)27-19-17-26(18-20-27)15-7-8-16-28-24(30)13-14-25(31)29(28)21-9-3-2-4-10-21/h2-6,9-14H,7-8,15-20H2,1H3.
What are the key properties of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpyridazine-3,6-dione?
1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpyridazine-3,6-dione has a molecular weight of 434.54 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylpyridazine-3,6-dione is sourced from PubChem (CID 45482879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).