3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride

C19H27Cl2N3O2 — CID 6448484

IUPAC3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride
SMILESCc1cc(/C=C/c2ccccc2OCCN2CCN(C)CC2)on1.Cl.Cl
InChIInChI=1S/C19H25N3O2.2ClH/c1-16-15-18(24-20-16)8-7-17-5-3-4-6-19(17)23-14-13-22-11-9-21(2)10-12-22;;/h3-8,15H,9-14H2,1-2H3;2*1H/b8-7+;;
InChIKeyRBSLOONPXXWWQQ-MIIBGCIDSA-N
MW400.35 g/mol
LogP3.62
Rot. Bonds6

About 3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride

3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride (PubChem CID 6448484) has the molecular formula C19H27Cl2N3O2 and a molecular weight of 400.35 g/mol. Its IUPAC name is 3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride.

Molecular Properties

Compound Name3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride
PubChem CID6448484
Molecular FormulaC19H27Cl2N3O2
Molecular Weight400.35 g/mol
Exact Mass399.15
IUPAC Name3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride
SMILESCc1cc(/C=C/c2ccccc2OCCN2CCN(C)CC2)on1.Cl.Cl
InChIInChI=1S/C19H25N3O2.2ClH/c1-16-15-18(24-20-16)8-7-17-5-3-4-6-19(17)23-14-13-22-11-9-21(2)10-12-22;;/h3-8,15H,9-14H2,1-2H3;2*1H/b8-7+;;
InChIKeyRBSLOONPXXWWQQ-MIIBGCIDSA-N
XLogP3.62
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride?
The IUPAC name of 3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride (CID 6448484) is 3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride.
What is the SMILES notation for 3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride?
The canonical SMILES for 3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride is Cc1cc(/C=C/c2ccccc2OCCN2CCN(C)CC2)on1.Cl.Cl.
What is the InChIKey of 3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride?
The InChIKey is RBSLOONPXXWWQQ-MIIBGCIDSA-N. The full InChI is InChI=1S/C19H25N3O2.2ClH/c1-16-15-18(24-20-16)8-7-17-5-3-4-6-19(17)23-14-13-22-11-9-21(2)10-12-22;;/h3-8,15H,9-14H2,1-2H3;2*1H/b8-7+;;.
What are the key properties of 3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride?
3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride has a molecular weight of 400.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride is sourced from PubChem (CID 6448484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).