4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C21H30BrFN8O3 — CID 170343376

About 4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 170343376) has the molecular formula C21H30BrFN8O3 and a molecular weight of 541.43 g/mol. Its IUPAC name is 4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 170343376
• Molecular Formula: C21H30BrFN8O3
• Molecular Weight: 541.43 g/mol
• Exact Mass: 540.16
• IUPAC Name: 4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CC(O)(CC1CCCC1)N/C(N)=N/CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
• InChI: InChI=1S/C21H30BrFN8O3/c1-21(32,12-13-5-2-3-6-13)28-20(24)26-10-4-9-25-18-17(30-34-31-18)19(29-33)27-14-7-8-16(23)15(22)11-14/h7-8,11,13,32-33H,2-6,9-10,12H2,1H3,(H,25,31)(H,27,29)(H3,24,26,28)
• InChIKey: NICOSGPWPMTGQF-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 166.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of 4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 170343376) is 4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for 4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for 4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CC(O)(CC1CCCC1)N/C(N)=N/CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.

What is the InChIKey of 4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is NICOSGPWPMTGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrFN8O3/c1-21(32,12-13-5-2-3-6-13)28-20(24)26-10-4-9-25-18-17(30-34-31-18)19(29-33)27-14-7-8-16(23)15(22)11-14/h7-8,11,13,32-33H,2-6,9-10,12H2,1H3,(H,25,31)(H,27,29)(H3,24,26,28).

What are the key properties of 4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 541.43 g/mol, XLogP of 3.02, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[amino-[(1-cyclopentyl-2-hydroxypropan-2-yl)amino]methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 170343376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).