N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine

C24H35N3O — CID 38030649

About N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine

N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine (PubChem CID 38030649) has the molecular formula C24H35N3O and a molecular weight of 381.56 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine.

Molecular Properties

• Compound Name: N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine
• PubChem CID: 38030649
• Molecular Formula: C24H35N3O
• Molecular Weight: 381.56 g/mol
• Exact Mass: 381.28
• IUPAC Name: N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine
• SMILES: CC1=C[C@@H](CNC(C)C)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1
• InChI: InChI=1S/C24H35N3O/c1-15(2)22-12-20(18(6)11-21(22)14-25-16(3)4)13-23-26-27-24(28-23)19-9-7-17(5)8-10-19/h7-11,15-16,20-22,25H,12-14H2,1-6H3/t20-,21-,22-/m0/s1
• InChIKey: APXBCGFGVARQKI-FKBYEOEOSA-N
• XLogP: 5.44
• TPSA: 50.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.56
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine?

The IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine (CID 38030649) is N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine.

What is the SMILES notation for N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine?

The canonical SMILES for N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine is CC1=C[C@@H](CNC(C)C)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1.

What is the InChIKey of N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine?

The InChIKey is APXBCGFGVARQKI-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H35N3O/c1-15(2)22-12-20(18(6)11-21(22)14-25-16(3)4)13-23-26-27-24(28-23)19-9-7-17(5)8-10-19/h7-11,15-16,20-22,25H,12-14H2,1-6H3/t20-,21-,22-/m0/s1.

What are the key properties of N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine?

N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine has a molecular weight of 381.56 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine is sourced from PubChem (CID 38030649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).