1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;(2R)-2-ethyl-5-methylheptanal

C30H51N3O2 — CID 162755663

About 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;(2R)-2-ethyl-5-methylheptanal

1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;(2R)-2-ethyl-5-methylheptanal (PubChem CID 162755663) has the molecular formula C30H51N3O2 and a molecular weight of 485.76 g/mol. Its IUPAC name is 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;(2R)-2-ethyl-5-methylheptanal.

Molecular Properties

• Compound Name: 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;(2R)-2-ethyl-5-methylheptanal
• PubChem CID: 162755663
• Molecular Formula: C30H51N3O2
• Molecular Weight: 485.76 g/mol
• Exact Mass: 485.40
• IUPAC Name: 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;(2R)-2-ethyl-5-methylheptanal
• SMILES: CCC(C)CC[C@H](C=O)CC.CCCCCCCCCCc1ccc(-c2noc(CNC)n2)cc1
• InChI: InChI=1S/C20H31N3O.C10H20O/c1-3-4-5-6-7-8-9-10-11-17-12-14-18(15-13-17)20-22-19(16-21-2)24-23-20;1-4-9(3)6-7-10(5-2)8-11/h12-15,21H,3-11,16H2,1-2H3;8-10H,4-7H2,1-3H3/t;9?,10-/m.1/s1
• InChIKey: MPIXVGRKTQVPTR-BGVCWTHRSA-N
• XLogP: 8.18
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.76
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;(2R)-2-ethyl-5-methylheptanal?

The IUPAC name of 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;(2R)-2-ethyl-5-methylheptanal (CID 162755663) is 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;(2R)-2-ethyl-5-methylheptanal.

What is the SMILES notation for 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;(2R)-2-ethyl-5-methylheptanal?

The canonical SMILES for 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;(2R)-2-ethyl-5-methylheptanal is CCC(C)CC[C@H](C=O)CC.CCCCCCCCCCc1ccc(-c2noc(CNC)n2)cc1.

What is the InChIKey of 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;(2R)-2-ethyl-5-methylheptanal?

The InChIKey is MPIXVGRKTQVPTR-BGVCWTHRSA-N. The full InChI is InChI=1S/C20H31N3O.C10H20O/c1-3-4-5-6-7-8-9-10-11-17-12-14-18(15-13-17)20-22-19(16-21-2)24-23-20;1-4-9(3)6-7-10(5-2)8-11/h12-15,21H,3-11,16H2,1-2H3;8-10H,4-7H2,1-3H3/t;9?,10-/m.1/s1.

What are the key properties of 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;(2R)-2-ethyl-5-methylheptanal?

1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;(2R)-2-ethyl-5-methylheptanal has a molecular weight of 485.76 g/mol, XLogP of 8.18, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;(2R)-2-ethyl-5-methylheptanal is sourced from PubChem (CID 162755663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).