N-methyl-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]prop-2-yn-1-amine

C25H33N3O — CID 38030675

About N-methyl-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]prop-2-yn-1-amine

N-methyl-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]prop-2-yn-1-amine (PubChem CID 38030675) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is N-methyl-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]prop-2-yn-1-amine.

Molecular Properties

• Compound Name: N-methyl-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]prop-2-yn-1-amine
• PubChem CID: 38030675
• Molecular Formula: C25H33N3O
• Molecular Weight: 391.56 g/mol
• Exact Mass: 391.26
• IUPAC Name: N-methyl-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]prop-2-yn-1-amine
• SMILES: C#CCN(C)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccc(C)cc3)o2)C[C@H]1C(C)C
• InChI: InChI=1S/C25H33N3O/c1-7-12-28(6)16-22-13-19(5)21(14-23(22)17(2)3)15-24-26-27-25(29-24)20-10-8-18(4)9-11-20/h1,8-11,13,17,21-23H,12,14-16H2,2-6H3/t21-,22-,23-/m0/s1
• InChIKey: YCNHRKTUKWHORQ-VABKMULXSA-N
• XLogP: 5.01
• TPSA: 42.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.56
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-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]prop-2-yn-1-amine?

The IUPAC name of N-methyl-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]prop-2-yn-1-amine (CID 38030675) is N-methyl-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]prop-2-yn-1-amine.

What is the SMILES notation for N-methyl-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]prop-2-yn-1-amine?

The canonical SMILES for N-methyl-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]prop-2-yn-1-amine is C#CCN(C)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccc(C)cc3)o2)C[C@H]1C(C)C.

What is the InChIKey of N-methyl-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]prop-2-yn-1-amine?

The InChIKey is YCNHRKTUKWHORQ-VABKMULXSA-N. The full InChI is InChI=1S/C25H33N3O/c1-7-12-28(6)16-22-13-19(5)21(14-23(22)17(2)3)15-24-26-27-25(29-24)20-10-8-18(4)9-11-20/h1,8-11,13,17,21-23H,12,14-16H2,2-6H3/t21-,22-,23-/m0/s1.

What are the key properties of N-methyl-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]prop-2-yn-1-amine?

N-methyl-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]prop-2-yn-1-amine has a molecular weight of 391.56 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-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]prop-2-yn-1-amine is sourced from PubChem (CID 38030675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).