[3-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine

C16H22ClN5O — CID 120752661

IUPAC[3-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC(c1ccccc1Cl)N1CCN(Cc2noc(CN)n2)CC1
InChIInChI=1S/C16H22ClN5O/c1-12(13-4-2-3-5-14(13)17)22-8-6-21(7-9-22)11-15-19-16(10-18)23-20-15/h2-5,12H,6-11,18H2,1H3
InChIKeyBDIDBJGEQVVSFV-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.06
Rot. Bonds5

About [3-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 120752661) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is [3-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID120752661
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name[3-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC(c1ccccc1Cl)N1CCN(Cc2noc(CN)n2)CC1
InChIInChI=1S/C16H22ClN5O/c1-12(13-4-2-3-5-14(13)17)22-8-6-21(7-9-22)11-15-19-16(10-18)23-20-15/h2-5,12H,6-11,18H2,1H3
InChIKeyBDIDBJGEQVVSFV-UHFFFAOYSA-N
XLogP2.06
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 120752661) is [3-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine is CC(c1ccccc1Cl)N1CCN(Cc2noc(CN)n2)CC1.
What is the InChIKey of [3-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is BDIDBJGEQVVSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-12(13-4-2-3-5-14(13)17)22-8-6-21(7-9-22)11-15-19-16(10-18)23-20-15/h2-5,12H,6-11,18H2,1H3.
What are the key properties of [3-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 335.84 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 120752661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).