4-[[4-(5-bromo-6-methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenol

C18H22BrN3O2 — CID 58588959

IUPAC4-[[4-(5-bromo-6-methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenol
SMILESCOc1nc(N2CCN(Cc3ccc(O)c(C)c3)CC2)ccc1Br
InChIInChI=1S/C18H22BrN3O2/c1-13-11-14(3-5-16(13)23)12-21-7-9-22(10-8-21)17-6-4-15(19)18(20-17)24-2/h3-6,11,23H,7-10,12H2,1-2H3
InChIKeyFLPVCWUCVQTEOJ-UHFFFAOYSA-N
MW392.30 g/mol
LogP3.19
Rot. Bonds4

About 4-[[4-(5-bromo-6-methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenol

4-[[4-(5-bromo-6-methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenol (PubChem CID 58588959) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 4-[[4-(5-bromo-6-methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenol.

Molecular Properties

Compound Name4-[[4-(5-bromo-6-methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenol
PubChem CID58588959
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name4-[[4-(5-bromo-6-methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenol
SMILESCOc1nc(N2CCN(Cc3ccc(O)c(C)c3)CC2)ccc1Br
InChIInChI=1S/C18H22BrN3O2/c1-13-11-14(3-5-16(13)23)12-21-7-9-22(10-8-21)17-6-4-15(19)18(20-17)24-2/h3-6,11,23H,7-10,12H2,1-2H3
InChIKeyFLPVCWUCVQTEOJ-UHFFFAOYSA-N
XLogP3.19
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-bromo-6-methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenol?
The IUPAC name of 4-[[4-(5-bromo-6-methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenol (CID 58588959) is 4-[[4-(5-bromo-6-methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenol.
What is the SMILES notation for 4-[[4-(5-bromo-6-methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenol?
The canonical SMILES for 4-[[4-(5-bromo-6-methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenol is COc1nc(N2CCN(Cc3ccc(O)c(C)c3)CC2)ccc1Br.
What is the InChIKey of 4-[[4-(5-bromo-6-methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenol?
The InChIKey is FLPVCWUCVQTEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-13-11-14(3-5-16(13)23)12-21-7-9-22(10-8-21)17-6-4-15(19)18(20-17)24-2/h3-6,11,23H,7-10,12H2,1-2H3.
What are the key properties of 4-[[4-(5-bromo-6-methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenol?
4-[[4-(5-bromo-6-methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenol has a molecular weight of 392.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-bromo-6-methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenol is sourced from PubChem (CID 58588959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).