cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile)

C46H70N10O2 — CID 163342514

About cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile)

cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile) (PubChem CID 163342514) has the molecular formula C46H70N10O2 and a molecular weight of 795.13 g/mol. Its IUPAC name is cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile).

Molecular Properties

• Compound Name: cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile)
• PubChem CID: 163342514
• Molecular Formula: C46H70N10O2
• Molecular Weight: 795.13 g/mol
• Exact Mass: 794.57
• IUPAC Name: cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile)
• SMILES: C1CCCCC1.CC(C)Cc1nc(C#N)c(NCC(c2ccc(N(C)C)cc2)N(C)C)o1.CC(C)Cc1nc(C#N)c(NCC(c2ccc(N(C)C)cc2)N(C)C)o1
• InChI: InChI=1S/2C20H29N5O.C6H12/c2*1-14(2)11-19-23-17(12-21)20(26-19)22-13-18(25(5)6)15-7-9-16(10-8-15)24(3)4;1-2-4-6-5-3-1/h2*7-10,14,18,22H,11,13H2,1-6H3;1-6H2
• InChIKey: XEYUOVXMCGPTRJ-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 136.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.13
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile)?

The IUPAC name of cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile) (CID 163342514) is cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile).

What is the SMILES notation for cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile)?

The canonical SMILES for cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile) is C1CCCCC1.CC(C)Cc1nc(C#N)c(NCC(c2ccc(N(C)C)cc2)N(C)C)o1.CC(C)Cc1nc(C#N)c(NCC(c2ccc(N(C)C)cc2)N(C)C)o1.

What is the InChIKey of cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile)?

The InChIKey is XEYUOVXMCGPTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H29N5O.C6H12/c2*1-14(2)11-19-23-17(12-21)20(26-19)22-13-18(25(5)6)15-7-9-16(10-8-15)24(3)4;1-2-4-6-5-3-1/h2*7-10,14,18,22H,11,13H2,1-6H3;1-6H2.

What are the key properties of cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile)?

cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile) has a molecular weight of 795.13 g/mol, XLogP of 9.39, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile) is sourced from PubChem (CID 163342514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).