(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine

C17H20ClN3O — CID 99816062

IUPAC(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine
SMILESC[C@H](NC[C@H]1CC=CCC1)c1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H20ClN3O/c1-12(19-11-13-5-3-2-4-6-13)16-20-17(22-21-16)14-7-9-15(18)10-8-14/h2-3,7-10,12-13,19H,4-6,11H2,1H3/t12-,13-/m0/s1
InChIKeyIAPFUAGYYDXUDF-STQMWFEESA-N
MW317.82 g/mol
LogP4.40
Rot. Bonds5

About (1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine

(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine (PubChem CID 99816062) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is (1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine
PubChem CID99816062
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine
SMILESC[C@H](NC[C@H]1CC=CCC1)c1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H20ClN3O/c1-12(19-11-13-5-3-2-4-6-13)16-20-17(22-21-16)14-7-9-15(18)10-8-14/h2-3,7-10,12-13,19H,4-6,11H2,1H3/t12-,13-/m0/s1
InChIKeyIAPFUAGYYDXUDF-STQMWFEESA-N
XLogP4.40
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohex-3-en-1-ylmethyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 43223359
(1R,5S)-N-[(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 97089634
4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile
CID 96564419
(1S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-1-phenylethanamine
CID 40641093
1-(4-bromo-2-fluorophenyl)-N-(cyclohex-3-en-1-ylmethyl)ethanamine
CID 82964326
N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119820192
5-[[(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]pyrazine-2-carbonitrile
CID 124571734
N-(cyclohex-3-en-1-ylmethyl)-1-thiophen-3-ylethanamine
CID 62091594
(2R)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide
CID 119344422
N-(cyclohex-3-en-1-ylmethyl)-1-(4-ethylphenyl)ethanamine
CID 43223749
(1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine
CID 124886887
(2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride
CID 119344413

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine (CID 99816062) is (1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine is C[C@H](NC[C@H]1CC=CCC1)c1noc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine?
The InChIKey is IAPFUAGYYDXUDF-STQMWFEESA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-12(19-11-13-5-3-2-4-6-13)16-20-17(22-21-16)14-7-9-15(18)10-8-14/h2-3,7-10,12-13,19H,4-6,11H2,1H3/t12-,13-/m0/s1.
What are the key properties of (1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine?
(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine has a molecular weight of 317.82 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine is sourced from PubChem (CID 99816062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).