(2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide

C29H33N7O — CID 89374958

About (2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide

(2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide (PubChem CID 89374958) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is (2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide
• PubChem CID: 89374958
• Molecular Formula: C29H33N7O
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.27
• IUPAC Name: (2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide
• SMILES: CC[C@@H](C)C(=O)N(C)CCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(C#N)cc3)cc2C)cc1
• InChI: InChI=1S/C29H33N7O/c1-6-21(2)29(37)36(5)18-17-35(4)27-14-11-25(12-15-27)32-34-28-16-13-26(19-22(28)3)33-31-24-9-7-23(20-30)8-10-24/h7-16,19,21H,6,17-18H2,1-5H3/b33-31+,34-32+/t21-/m1/s1
• InChIKey: CZGYLHQUWBRWLV-KJUDFIEXSA-N
• XLogP: 7.64
• TPSA: 96.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide?

The IUPAC name of (2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide (CID 89374958) is (2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide.

What is the SMILES notation for (2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide?

The canonical SMILES for (2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide is CC[C@@H](C)C(=O)N(C)CCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(C#N)cc3)cc2C)cc1.

What is the InChIKey of (2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide?

The InChIKey is CZGYLHQUWBRWLV-KJUDFIEXSA-N. The full InChI is InChI=1S/C29H33N7O/c1-6-21(2)29(37)36(5)18-17-35(4)27-14-11-25(12-15-27)32-34-28-16-13-26(19-22(28)3)33-31-24-9-7-23(20-30)8-10-24/h7-16,19,21H,6,17-18H2,1-5H3/b33-31+,34-32+/t21-/m1/s1.

What are the key properties of (2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide?

(2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide has a molecular weight of 495.63 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide is sourced from PubChem (CID 89374958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).