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]cyclopropanamine

C24H33N3O — CID 38030623

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]cyclopropanamine

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]cyclopropanamine (PubChem CID 38030623) has the molecular formula C24H33N3O and a molecular weight of 379.55 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]cyclopropanamine.

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]cyclopropanamine
• PubChem CID: 38030623
• Molecular Formula: C24H33N3O
• Molecular Weight: 379.55 g/mol
• Exact Mass: 379.26
• 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]cyclopropanamine
• SMILES: CC1=C[C@@H](CNC2CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1
• InChI: InChI=1S/C24H33N3O/c1-15(2)22-12-19(17(4)11-20(22)14-25-21-9-10-21)13-23-26-27-24(28-23)18-7-5-16(3)6-8-18/h5-8,11,15,19-22,25H,9-10,12-14H2,1-4H3/t19-,20-,22-/m0/s1
• InChIKey: PCXBEWGWTATEPX-ONTIZHBOSA-N
• XLogP: 5.19
• 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	379.55
LogP ≤ 5	5.19
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]cyclopropanamine?

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]cyclopropanamine (CID 38030623) 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]cyclopropanamine.

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]cyclopropanamine?

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]cyclopropanamine is CC1=C[C@@H](CNC2CC2)[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]cyclopropanamine?

The InChIKey is PCXBEWGWTATEPX-ONTIZHBOSA-N. The full InChI is InChI=1S/C24H33N3O/c1-15(2)22-12-19(17(4)11-20(22)14-25-21-9-10-21)13-23-26-27-24(28-23)18-7-5-16(3)6-8-18/h5-8,11,15,19-22,25H,9-10,12-14H2,1-4H3/t19-,20-,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]cyclopropanamine?

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]cyclopropanamine has a molecular weight of 379.55 g/mol, XLogP of 5.19, 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]cyclopropanamine is sourced from PubChem (CID 38030623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).