2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine

C14H20ClN3O — CID 125478842

IUPAC2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
SMILESCCNCCC1=N[C@@H](c2cccc(Cl)c2)N(CC)O1
InChIInChI=1S/C14H20ClN3O/c1-3-16-9-8-13-17-14(18(4-2)19-13)11-6-5-7-12(15)10-11/h5-7,10,14,16H,3-4,8-9H2,1-2H3/t14-/m1/s1
InChIKeyJXTCGMUONXJHDF-CQSZACIVSA-N
MW281.79 g/mol
LogP3.00
Rot. Bonds6

About 2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine

2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine (PubChem CID 125478842) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
PubChem CID125478842
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
SMILESCCNCCC1=N[C@@H](c2cccc(Cl)c2)N(CC)O1
InChIInChI=1S/C14H20ClN3O/c1-3-16-9-8-13-17-14(18(4-2)19-13)11-6-5-7-12(15)10-11/h5-7,10,14,16H,3-4,8-9H2,1-2H3/t14-/m1/s1
InChIKeyJXTCGMUONXJHDF-CQSZACIVSA-N
XLogP3.00
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The IUPAC name of 2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine (CID 125478842) is 2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The canonical SMILES for 2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine is CCNCCC1=N[C@@H](c2cccc(Cl)c2)N(CC)O1.
What is the InChIKey of 2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The InChIKey is JXTCGMUONXJHDF-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-3-16-9-8-13-17-14(18(4-2)19-13)11-6-5-7-12(15)10-11/h5-7,10,14,16H,3-4,8-9H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine has a molecular weight of 281.79 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(3-chlorophenyl)-2-ethyl-3H-1,2,4-oxadiazol-5-yl]-N-ethylethanamine is sourced from PubChem (CID 125478842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).