(1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine

C17H21N3O2 — CID 124888888

IUPAC(1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine
SMILESCOc1ccccc1-c1noc([C@H](C)N[C@@H]2C=CCCC2)n1
InChIInChI=1S/C17H21N3O2/c1-12(18-13-8-4-3-5-9-13)17-19-16(20-22-17)14-10-6-7-11-15(14)21-2/h4,6-8,10-13,18H,3,5,9H2,1-2H3/t12-,13+/m0/s1
InChIKeyTZYTXXYUILMGCZ-QWHCGFSZSA-N
MW299.37 g/mol
LogP3.50
Rot. Bonds5

About (1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine

(1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine (PubChem CID 124888888) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine.

Molecular Properties

Compound Name(1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine
PubChem CID124888888
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine
SMILESCOc1ccccc1-c1noc([C@H](C)N[C@@H]2C=CCCC2)n1
InChIInChI=1S/C17H21N3O2/c1-12(18-13-8-4-3-5-9-13)17-19-16(20-22-17)14-10-6-7-11-15(14)21-2/h4,6-8,10-13,18H,3,5,9H2,1-2H3/t12-,13+/m0/s1
InChIKeyTZYTXXYUILMGCZ-QWHCGFSZSA-N
XLogP3.50
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine?
The IUPAC name of (1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine (CID 124888888) is (1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine.
What is the SMILES notation for (1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine?
The canonical SMILES for (1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine is COc1ccccc1-c1noc([C@H](C)N[C@@H]2C=CCCC2)n1.
What is the InChIKey of (1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine?
The InChIKey is TZYTXXYUILMGCZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12(18-13-8-4-3-5-9-13)17-19-16(20-22-17)14-10-6-7-11-15(14)21-2/h4,6-8,10-13,18H,3,5,9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine?
(1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine has a molecular weight of 299.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohex-2-en-1-amine is sourced from PubChem (CID 124888888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).