1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine

C₁₃H₂₈FN₅ — CID 170130680

About 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine

1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine (PubChem CID 170130680) has the molecular formula C₁₃H₂₈FN₅ and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine
• PubChem CID: 170130680
• Molecular Formula: C₁₃H₂₈FN₅
• Molecular Weight: 273.40 g/mol
• Exact Mass: 273.23
• IUPAC Name: 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine
• SMILES: C/N=C(\N)N[C@H]1CCC(N(C)CC(F)CCNC)C1
• InChI: InChI=1S/C13H28FN5/c1-16-7-6-10(14)9-19(3)12-5-4-11(8-12)18-13(15)17-2/h10-12,16H,4-9H2,1-3H3,(H3,15,17,18)/t10?,11-,12?/m0/s1
• InChIKey: NIWFUKKQHVMYRP-CXQJBGSLSA-N
• XLogP: 0.32
• TPSA: 65.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.40
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine?

The IUPAC name of 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine (CID 170130680) is 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine.

What is the SMILES notation for 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine?

The canonical SMILES for 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine is C/N=C(\N)N[C@H]1CCC(N(C)CC(F)CCNC)C1.

What is the InChIKey of 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine?

The InChIKey is NIWFUKKQHVMYRP-CXQJBGSLSA-N. The full InChI is InChI=1S/C13H28FN5/c1-16-7-6-10(14)9-19(3)12-5-4-11(8-12)18-13(15)17-2/h10-12,16H,4-9H2,1-3H3,(H3,15,17,18)/t10?,11-,12?/m0/s1.

What are the key properties of 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine?

1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine has a molecular weight of 273.40 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-3-[[2-fluoro-4-(methylamino)butyl]-methylamino]cyclopentyl]-2-methylguanidine is sourced from PubChem (CID 170130680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170130680 — identifiers, structure, computed properties (public domain)

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