1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine

C29H37FN5O2+ — CID 18433304

About 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine

1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine (PubChem CID 18433304) has the molecular formula C29H37FN5O2+ and a molecular weight of 506.65 g/mol. Its IUPAC name is 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine
• PubChem CID: 18433304
• Molecular Formula: C29H37FN5O2+
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.29
• IUPAC Name: 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine
• SMILES: CC[N+]1(CCC/N=C(\NC#N)Nc2cc(C(C)=O)cc(C(C)=O)c2)CCC(Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C29H37FN5O2/c1-4-35(14-10-24(11-15-35)16-23-6-8-27(30)9-7-23)13-5-12-32-29(33-20-31)34-28-18-25(21(2)36)17-26(19-28)22(3)37/h6-9,17-19,24H,4-5,10-16H2,1-3H3,(H2,32,33,34)/q+1
• InChIKey: AMPJGJOAZCFHFN-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 94.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.95
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': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine?

The IUPAC name of 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine (CID 18433304) is 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine.

What is the SMILES notation for 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine?

The canonical SMILES for 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine is CC[N+]1(CCC/N=C(\NC#N)Nc2cc(C(C)=O)cc(C(C)=O)c2)CCC(Cc2ccc(F)cc2)CC1.

What is the InChIKey of 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine?

The InChIKey is AMPJGJOAZCFHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN5O2/c1-4-35(14-10-24(11-15-35)16-23-6-8-27(30)9-7-23)13-5-12-32-29(33-20-31)34-28-18-25(21(2)36)17-26(19-28)22(3)37/h6-9,17-19,24H,4-5,10-16H2,1-3H3,(H2,32,33,34)/q+1.

What are the key properties of 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine?

1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine has a molecular weight of 506.65 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine is sourced from PubChem (CID 18433304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).