3-[[2-(3-bromophenyl)quinazolin-4-yl]-[2-(3,5-dimethyl-1-adamantyl)ethyl]amino]-N-hydrazinylidenepropanimidamide

C31H38BrN7 — CID 169157796

About 3-[[2-(3-bromophenyl)quinazolin-4-yl]-[2-(3,5-dimethyl-1-adamantyl)ethyl]amino]-N-hydrazinylidenepropanimidamide

3-[[2-(3-bromophenyl)quinazolin-4-yl]-[2-(3,5-dimethyl-1-adamantyl)ethyl]amino]-N-hydrazinylidenepropanimidamide (PubChem CID 169157796) has the molecular formula C31H38BrN7 and a molecular weight of 588.60 g/mol. Its IUPAC name is 3-[[2-(3-bromophenyl)quinazolin-4-yl]-[2-(3,5-dimethyl-1-adamantyl)ethyl]amino]-N-hydrazinylidenepropanimidamide.

Molecular Properties

• Compound Name: 3-[[2-(3-bromophenyl)quinazolin-4-yl]-[2-(3,5-dimethyl-1-adamantyl)ethyl]amino]-N-hydrazinylidenepropanimidamide
• PubChem CID: 169157796
• Molecular Formula: C31H38BrN7
• Molecular Weight: 588.60 g/mol
• Exact Mass: 587.24
• IUPAC Name: 3-[[2-(3-bromophenyl)quinazolin-4-yl]-[2-(3,5-dimethyl-1-adamantyl)ethyl]amino]-N-hydrazinylidenepropanimidamide
• SMILES: [H]/N=C(CCN(CCC12CC3CC(C)(CC(C)(C3)C1)C2)c1nc(-c2cccc(Br)c2)nc2ccccc12)\N=N\N
• InChI: InChI=1S/C31H38BrN7/c1-29-15-21-16-30(2,18-29)20-31(17-21,19-29)11-13-39(12-10-26(33)37-38-34)28-24-8-3-4-9-25(24)35-27(36-28)22-6-5-7-23(32)14-22/h3-9,14,21H,10-13,15-20H2,1-2H3,(H3,33,34,37)
• InChIKey: ZRJQAZJQIZIXKZ-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 103.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.60
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromophenyl)quinazolin-4-yl]-[2-(3,5-dimethyl-1-adamantyl)ethyl]amino]-N-hydrazinylidenepropanimidamide?

The IUPAC name of 3-[[2-(3-bromophenyl)quinazolin-4-yl]-[2-(3,5-dimethyl-1-adamantyl)ethyl]amino]-N-hydrazinylidenepropanimidamide (CID 169157796) is 3-[[2-(3-bromophenyl)quinazolin-4-yl]-[2-(3,5-dimethyl-1-adamantyl)ethyl]amino]-N-hydrazinylidenepropanimidamide.

What is the SMILES notation for 3-[[2-(3-bromophenyl)quinazolin-4-yl]-[2-(3,5-dimethyl-1-adamantyl)ethyl]amino]-N-hydrazinylidenepropanimidamide?

The canonical SMILES for 3-[[2-(3-bromophenyl)quinazolin-4-yl]-[2-(3,5-dimethyl-1-adamantyl)ethyl]amino]-N-hydrazinylidenepropanimidamide is [H]/N=C(CCN(CCC12CC3CC(C)(CC(C)(C3)C1)C2)c1nc(-c2cccc(Br)c2)nc2ccccc12)\N=N\N.

What is the InChIKey of 3-[[2-(3-bromophenyl)quinazolin-4-yl]-[2-(3,5-dimethyl-1-adamantyl)ethyl]amino]-N-hydrazinylidenepropanimidamide?

The InChIKey is ZRJQAZJQIZIXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN7/c1-29-15-21-16-30(2,18-29)20-31(17-21,19-29)11-13-39(12-10-26(33)37-38-34)28-24-8-3-4-9-25(24)35-27(36-28)22-6-5-7-23(32)14-22/h3-9,14,21H,10-13,15-20H2,1-2H3,(H3,33,34,37).

What are the key properties of 3-[[2-(3-bromophenyl)quinazolin-4-yl]-[2-(3,5-dimethyl-1-adamantyl)ethyl]amino]-N-hydrazinylidenepropanimidamide?

3-[[2-(3-bromophenyl)quinazolin-4-yl]-[2-(3,5-dimethyl-1-adamantyl)ethyl]amino]-N-hydrazinylidenepropanimidamide has a molecular weight of 588.60 g/mol, XLogP of 7.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(3-bromophenyl)quinazolin-4-yl]-[2-(3,5-dimethyl-1-adamantyl)ethyl]amino]-N-hydrazinylidenepropanimidamide is sourced from PubChem (CID 169157796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).