1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine

C17H23BrN4O — CID 120776537

IUPAC1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine
SMILESCC1(C)CN(Cc2nc(Cc3cccc(Br)c3)no2)CCC1N
InChIInChI=1S/C17H23BrN4O/c1-17(2)11-22(7-6-14(17)19)10-16-20-15(21-23-16)9-12-4-3-5-13(18)8-12/h3-5,8,14H,6-7,9-11,19H2,1-2H3
InChIKeyGARCUIRHGNSMRB-UHFFFAOYSA-N
MW379.30 g/mol
LogP2.98
Rot. Bonds4

About 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine

1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine (PubChem CID 120776537) has the molecular formula C17H23BrN4O and a molecular weight of 379.30 g/mol. Its IUPAC name is 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine
PubChem CID120776537
Molecular FormulaC17H23BrN4O
Molecular Weight379.30 g/mol
Exact Mass378.11
IUPAC Name1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine
SMILESCC1(C)CN(Cc2nc(Cc3cccc(Br)c3)no2)CCC1N
InChIInChI=1S/C17H23BrN4O/c1-17(2)11-22(7-6-14(17)19)10-16-20-15(21-23-16)9-12-4-3-5-13(18)8-12/h3-5,8,14H,6-7,9-11,19H2,1-2H3
InChIKeyGARCUIRHGNSMRB-UHFFFAOYSA-N
XLogP2.98
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909094
3,3-dimethyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine
CID 120774254
1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120782314
1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 64672428
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpiperidin-4-amine
CID 79874615
3,3-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine
CID 120774537
3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
CID 91644382
[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120773741
[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120773740
1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66003567
N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 54924642
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120774978

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine?
The IUPAC name of 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine (CID 120776537) is 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine is CC1(C)CN(Cc2nc(Cc3cccc(Br)c3)no2)CCC1N.
What is the InChIKey of 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine?
The InChIKey is GARCUIRHGNSMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O/c1-17(2)11-22(7-6-14(17)19)10-16-20-15(21-23-16)9-12-4-3-5-13(18)8-12/h3-5,8,14H,6-7,9-11,19H2,1-2H3.
What are the key properties of 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine?
1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine has a molecular weight of 379.30 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine is sourced from PubChem (CID 120776537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).