4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine

C18H25BrN4O — CID 126811556

IUPAC4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine
SMILESCC(C)(C)n1cc(CN2CCC(Oc3cccc(Br)c3)CC2)nn1
InChIInChI=1S/C18H25BrN4O/c1-18(2,3)23-13-15(20-21-23)12-22-9-7-16(8-10-22)24-17-6-4-5-14(19)11-17/h4-6,11,13,16H,7-10,12H2,1-3H3
InChIKeyOZYYVWBHKWHNAV-UHFFFAOYSA-N
MW393.33 g/mol
LogP3.84
Rot. Bonds4

About 4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine

4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine (PubChem CID 126811556) has the molecular formula C18H25BrN4O and a molecular weight of 393.33 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine.

Molecular Properties

Compound Name4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine
PubChem CID126811556
Molecular FormulaC18H25BrN4O
Molecular Weight393.33 g/mol
Exact Mass392.12
IUPAC Name4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine
SMILESCC(C)(C)n1cc(CN2CCC(Oc3cccc(Br)c3)CC2)nn1
InChIInChI=1S/C18H25BrN4O/c1-18(2,3)23-13-15(20-21-23)12-22-9-7-16(8-10-22)24-17-6-4-5-14(19)11-17/h4-6,11,13,16H,7-10,12H2,1-3H3
InChIKeyOZYYVWBHKWHNAV-UHFFFAOYSA-N
XLogP3.84
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
CID 167812134
2-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 167825313
2-[[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]pyridine
CID 56886415
4-(3-fluorophenoxy)-1-[(2-methylpyrazol-3-yl)methyl]piperidine
CID 46981142
1-benzyl-4-(3-bromophenoxy)-3-methylpiperidine
CID 69069882
1-[(1-tert-butyltriazol-4-yl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120837955
[1-[(1-tert-butyltriazol-4-yl)methyl]piperidin-3-yl]methanamine
CID 120836716
2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
CID 99792845
6-[4-(3-bromophenoxy)piperidin-1-yl]pyridazine-3-carbonitrile
CID 133459405
(3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride
CID 120845822
2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977419
5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid
CID 132972568

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine?
The IUPAC name of 4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine (CID 126811556) is 4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine.
What is the SMILES notation for 4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine?
The canonical SMILES for 4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine is CC(C)(C)n1cc(CN2CCC(Oc3cccc(Br)c3)CC2)nn1.
What is the InChIKey of 4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine?
The InChIKey is OZYYVWBHKWHNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4O/c1-18(2,3)23-13-15(20-21-23)12-22-9-7-16(8-10-22)24-17-6-4-5-14(19)11-17/h4-6,11,13,16H,7-10,12H2,1-3H3.
What are the key properties of 4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine?
4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine has a molecular weight of 393.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-1-[(1-tert-butyltriazol-4-yl)methyl]piperidine is sourced from PubChem (CID 126811556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).