3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine

C30H35N3O — CID 68781296

About 3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine

3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine (PubChem CID 68781296) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is 3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine.

Molecular Properties

• Compound Name: 3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine
• PubChem CID: 68781296
• Molecular Formula: C30H35N3O
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.28
• IUPAC Name: 3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine
• SMILES: C[C@@H](NC1CCCC(c2ccc(-c3noc(C(C)(C)C)n3)cc2)C1)c1cccc2ccccc12
• InChI: InChI=1S/C30H35N3O/c1-20(26-14-8-10-22-9-5-6-13-27(22)26)31-25-12-7-11-24(19-25)21-15-17-23(18-16-21)28-32-29(34-33-28)30(2,3)4/h5-6,8-10,13-18,20,24-25,31H,7,11-12,19H2,1-4H3/t20-,24?,25?/m1/s1
• InChIKey: ZLYRSJKPAUKTRK-NWSMCOELSA-N
• XLogP: 7.56
• TPSA: 50.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine?

The IUPAC name of 3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine (CID 68781296) is 3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine.

What is the SMILES notation for 3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine?

The canonical SMILES for 3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine is C[C@@H](NC1CCCC(c2ccc(-c3noc(C(C)(C)C)n3)cc2)C1)c1cccc2ccccc12.

What is the InChIKey of 3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine?

The InChIKey is ZLYRSJKPAUKTRK-NWSMCOELSA-N. The full InChI is InChI=1S/C30H35N3O/c1-20(26-14-8-10-22-9-5-6-13-27(22)26)31-25-12-7-11-24(19-25)21-15-17-23(18-16-21)28-32-29(34-33-28)30(2,3)4/h5-6,8-10,13-18,20,24-25,31H,7,11-12,19H2,1-4H3/t20-,24?,25?/m1/s1.

What are the key properties of 3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine?

3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine has a molecular weight of 453.63 g/mol, XLogP of 7.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine is sourced from PubChem (CID 68781296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).