1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine

C23H26BrN3O2 — CID 12050199

IUPAC1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine
SMILESCOc1ccc(Br)cc1-c1nc(CNC2CCN(Cc3ccccc3)CC2)co1
InChIInChI=1S/C23H26BrN3O2/c1-28-22-8-7-18(24)13-21(22)23-26-20(16-29-23)14-25-19-9-11-27(12-10-19)15-17-5-3-2-4-6-17/h2-8,13,16,19,25H,9-12,14-15H2,1H3
InChIKeyMLHOXJCQVSTIML-UHFFFAOYSA-N
MW456.38 g/mol
LogP4.87
Rot. Bonds7

About 1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine

1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine (PubChem CID 12050199) has the molecular formula C23H26BrN3O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is 1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine
PubChem CID12050199
Molecular FormulaC23H26BrN3O2
Molecular Weight456.38 g/mol
Exact Mass455.12
IUPAC Name1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine
SMILESCOc1ccc(Br)cc1-c1nc(CNC2CCN(Cc3ccccc3)CC2)co1
InChIInChI=1S/C23H26BrN3O2/c1-28-22-8-7-18(24)13-21(22)23-26-20(16-29-23)14-25-19-9-11-27(12-10-19)15-17-5-3-2-4-6-17/h2-8,13,16,19,25H,9-12,14-15H2,1H3
InChIKeyMLHOXJCQVSTIML-UHFFFAOYSA-N
XLogP4.87
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine?
The IUPAC name of 1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine (CID 12050199) is 1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine?
The canonical SMILES for 1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine is COc1ccc(Br)cc1-c1nc(CNC2CCN(Cc3ccccc3)CC2)co1.
What is the InChIKey of 1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine?
The InChIKey is MLHOXJCQVSTIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O2/c1-28-22-8-7-18(24)13-21(22)23-26-20(16-29-23)14-25-19-9-11-27(12-10-19)15-17-5-3-2-4-6-17/h2-8,13,16,19,25H,9-12,14-15H2,1H3.
What are the key properties of 1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine?
1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine has a molecular weight of 456.38 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 12050199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).