1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine

C22H36F2N6 — CID 111920751

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine (PubChem CID 111920751) has the molecular formula C22H36F2N6 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
• PubChem CID: 111920751
• Molecular Formula: C22H36F2N6
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.30
• IUPAC Name: 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
• SMILES: CCN1CCN(CCCCN/C(=N\C)NC2CCN(c3ccc(F)cc3F)C2)CC1
• InChI: InChI=1S/C22H36F2N6/c1-3-28-12-14-29(15-13-28)10-5-4-9-26-22(25-2)27-19-8-11-30(17-19)21-7-6-18(23)16-20(21)24/h6-7,16,19H,3-5,8-15,17H2,1-2H3,(H2,25,26,27)
• InChIKey: XKHJVRUXTFBVBQ-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 46.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?

The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine (CID 111920751) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine.

What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?

The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine is CCN1CCN(CCCCN/C(=N\C)NC2CCN(c3ccc(F)cc3F)C2)CC1.

What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?

The InChIKey is XKHJVRUXTFBVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2N6/c1-3-28-12-14-29(15-13-28)10-5-4-9-26-22(25-2)27-19-8-11-30(17-19)21-7-6-18(23)16-20(21)24/h6-7,16,19H,3-5,8-15,17H2,1-2H3,(H2,25,26,27).

What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine?

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine has a molecular weight of 422.57 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine is sourced from PubChem (CID 111920751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).