cis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

C17H23N3O2 — CID 154771318

IUPACcis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCOc1cc(Cc2noc([C@@H]3CCCC[C@@H]3N)n2)ccc1C
InChIInChI=1S/C17H23N3O2/c1-11-7-8-12(9-15(11)21-2)10-16-19-17(22-20-16)13-5-3-4-6-14(13)18/h7-9,13-14H,3-6,10,18H2,1-2H3/t13-,14+/m1/s1
InChIKeyGYHAZLJKPBPDQZ-KGLIPLIRSA-N
MW301.39 g/mol
LogP2.96
Rot. Bonds4

About cis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

cis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 154771318) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is cis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID154771318
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Namecis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCOc1cc(Cc2noc([C@@H]3CCCC[C@@H]3N)n2)ccc1C
InChIInChI=1S/C17H23N3O2/c1-11-7-8-12(9-15(11)21-2)10-16-19-17(22-20-16)13-5-3-4-6-14(13)18/h7-9,13-14H,3-6,10,18H2,1-2H3/t13-,14+/m1/s1
InChIKeyGYHAZLJKPBPDQZ-KGLIPLIRSA-N
XLogP2.96
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 63350679
2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63351048
2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63350963
3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole
CID 128995179
3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole
CID 95907115
cis-(1S,3R)-3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323312
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 79077058
2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63349993
2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63350639
2-[5-(2-aminocyclopentyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104827152
3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743401
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63892405

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of cis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 154771318) is cis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for cis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is COc1cc(Cc2noc([C@@H]3CCCC[C@@H]3N)n2)ccc1C.
What is the InChIKey of cis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is GYHAZLJKPBPDQZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-11-7-8-12(9-15(11)21-2)10-16-19-17(22-20-16)13-5-3-4-6-14(13)18/h7-9,13-14H,3-6,10,18H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
cis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 301.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 154771318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).