2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine

C16H21ClN4O — CID 120728336

IUPAC2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine
SMILESNCCC1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C16H21ClN4O/c17-14-5-3-13(4-6-14)16-19-15(22-20-16)11-21-9-1-2-12(10-21)7-8-18/h3-6,12H,1-2,7-11,18H2
InChIKeyAQPSXYUFJBGJSP-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.95
Rot. Bonds5

About 2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine

2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine (PubChem CID 120728336) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine
PubChem CID120728336
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine
SMILESNCCC1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C16H21ClN4O/c17-14-5-3-13(4-6-14)16-19-15(22-20-16)11-21-9-1-2-12(10-21)7-8-18/h3-6,12H,1-2,7-11,18H2
InChIKeyAQPSXYUFJBGJSP-UHFFFAOYSA-N
XLogP2.95
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpiperidin-4-amine;hydrochloride
CID 119924881
2-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728185
3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 8539727
[(3S)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 41305841
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63030665
[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 43933262
4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylmorpholine
CID 17452098
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 43933224
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone
CID 53148666
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4-dimethylpentan-3-yl)piperidine-3-carboxamide
CID 43933287
1-[(3R)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-phenylpropan-1-one
CID 25448073
2-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728362

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine?
The IUPAC name of 2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine (CID 120728336) is 2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine.
What is the SMILES notation for 2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine?
The canonical SMILES for 2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine is NCCC1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1.
What is the InChIKey of 2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine?
The InChIKey is AQPSXYUFJBGJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c17-14-5-3-13(4-6-14)16-19-15(22-20-16)11-21-9-1-2-12(10-21)7-8-18/h3-6,12H,1-2,7-11,18H2.
What are the key properties of 2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine?
2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine has a molecular weight of 320.82 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine is sourced from PubChem (CID 120728336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).