2-(3,4-dimethoxyphenyl)-1-[4-[6-(2,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone

C26H30N4O3 — CID 42110722

IUPAC2-(3,4-dimethoxyphenyl)-1-[4-[6-(2,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3ccc(-c4ccc(C)cc4C)nn3)CC2)cc1OC
InChIInChI=1S/C26H30N4O3/c1-18-5-7-21(19(2)15-18)22-8-10-25(28-27-22)29-11-13-30(14-12-29)26(31)17-20-6-9-23(32-3)24(16-20)33-4/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyXTOVFZYYCMAMAN-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.67
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-1-[4-[6-(2,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[4-[6-(2,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone (PubChem CID 42110722) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[4-[6-(2,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[4-[6-(2,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone
PubChem CID42110722
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[4-[6-(2,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3ccc(-c4ccc(C)cc4C)nn3)CC2)cc1OC
InChIInChI=1S/C26H30N4O3/c1-18-5-7-21(19(2)15-18)22-8-10-25(28-27-22)29-11-13-30(14-12-29)26(31)17-20-6-9-23(32-3)24(16-20)33-4/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyXTOVFZYYCMAMAN-UHFFFAOYSA-N
XLogP3.67
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-[6-(2,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-[6-(2,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone (CID 42110722) is 2-(3,4-dimethoxyphenyl)-1-[4-[6-(2,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[4-[6-(2,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[4-[6-(2,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone is COc1ccc(CC(=O)N2CCN(c3ccc(-c4ccc(C)cc4C)nn3)CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[4-[6-(2,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is XTOVFZYYCMAMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18-5-7-21(19(2)15-18)22-8-10-25(28-27-22)29-11-13-30(14-12-29)26(31)17-20-6-9-23(32-3)24(16-20)33-4/h5-10,15-16H,11-14,17H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[4-[6-(2,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[4-[6-(2,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 446.55 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[4-[6-(2,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42110722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).