2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-hydroxy-N'-(4-prop-2-ynylphenyl)propanimidamide

C27H28FN3O — CID 153351367

About 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-hydroxy-N'-(4-prop-2-ynylphenyl)propanimidamide

2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-hydroxy-N'-(4-prop-2-ynylphenyl)propanimidamide (PubChem CID 153351367) has the molecular formula C27H28FN3O and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-hydroxy-N'-(4-prop-2-ynylphenyl)propanimidamide.

Molecular Properties

• Compound Name: 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-hydroxy-N'-(4-prop-2-ynylphenyl)propanimidamide
• PubChem CID: 153351367
• Molecular Formula: C27H28FN3O
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.22
• IUPAC Name: 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-hydroxy-N'-(4-prop-2-ynylphenyl)propanimidamide
• SMILES: C#CCc1ccc(/N=C(\NO)C(C)C2CCC(c3ccnc4ccc(F)cc34)CC2)cc1
• InChI: InChI=1S/C27H28FN3O/c1-3-4-19-5-12-23(13-6-19)30-27(31-32)18(2)20-7-9-21(10-8-20)24-15-16-29-26-14-11-22(28)17-25(24)26/h1,5-6,11-18,20-21,32H,4,7-10H2,2H3,(H,30,31)
• InChIKey: IMYKPNSNBLJLQS-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 57.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-hydroxy-N'-(4-prop-2-ynylphenyl)propanimidamide?

The IUPAC name of 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-hydroxy-N'-(4-prop-2-ynylphenyl)propanimidamide (CID 153351367) is 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-hydroxy-N'-(4-prop-2-ynylphenyl)propanimidamide.

What is the SMILES notation for 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-hydroxy-N'-(4-prop-2-ynylphenyl)propanimidamide?

The canonical SMILES for 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-hydroxy-N'-(4-prop-2-ynylphenyl)propanimidamide is C#CCc1ccc(/N=C(\NO)C(C)C2CCC(c3ccnc4ccc(F)cc34)CC2)cc1.

What is the InChIKey of 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-hydroxy-N'-(4-prop-2-ynylphenyl)propanimidamide?

The InChIKey is IMYKPNSNBLJLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O/c1-3-4-19-5-12-23(13-6-19)30-27(31-32)18(2)20-7-9-21(10-8-20)24-15-16-29-26-14-11-22(28)17-25(24)26/h1,5-6,11-18,20-21,32H,4,7-10H2,2H3,(H,30,31).

What are the key properties of 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-hydroxy-N'-(4-prop-2-ynylphenyl)propanimidamide?

2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-hydroxy-N'-(4-prop-2-ynylphenyl)propanimidamide has a molecular weight of 429.54 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-hydroxy-N'-(4-prop-2-ynylphenyl)propanimidamide is sourced from PubChem (CID 153351367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).