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

C30H37FN5O2+ — CID 18433226

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

1-cyano-3-(3,5-diacetylphenyl)-2-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-enylpiperidin-1-ium-1-yl]propyl]guanidine (PubChem CID 18433226) has the molecular formula C30H37FN5O2+ and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-enylpiperidin-1-ium-1-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-enylpiperidin-1-ium-1-yl]propyl]guanidine
• PubChem CID: 18433226
• Molecular Formula: C30H37FN5O2+
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.29
• IUPAC Name: 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-enylpiperidin-1-ium-1-yl]propyl]guanidine
• SMILES: C=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/C30H37FN5O2/c1-4-13-36(15-10-25(11-16-36)17-24-6-8-28(31)9-7-24)14-5-12-33-30(34-21-32)35-29-19-26(22(2)37)18-27(20-29)23(3)38/h4,6-9,18-20,25H,1,5,10-17H2,2-3H3,(H2,33,34,35)/q+1
• InChIKey: KBSDYXLIXONWFC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 94.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	5.12
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-[4-[(4-fluorophenyl)methyl]-1-prop-2-enylpiperidin-1-ium-1-yl]propyl]guanidine?

The IUPAC name of 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-enylpiperidin-1-ium-1-yl]propyl]guanidine (CID 18433226) is 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-enylpiperidin-1-ium-1-yl]propyl]guanidine.

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

The canonical SMILES for 1-cyano-3-(3,5-diacetylphenyl)-2-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-enylpiperidin-1-ium-1-yl]propyl]guanidine is C=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-[4-[(4-fluorophenyl)methyl]-1-prop-2-enylpiperidin-1-ium-1-yl]propyl]guanidine?

The InChIKey is KBSDYXLIXONWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN5O2/c1-4-13-36(15-10-25(11-16-36)17-24-6-8-28(31)9-7-24)14-5-12-33-30(34-21-32)35-29-19-26(22(2)37)18-27(20-29)23(3)38/h4,6-9,18-20,25H,1,5,10-17H2,2-3H3,(H2,33,34,35)/q+1.

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

1-cyano-3-(3,5-diacetylphenyl)-2-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-enylpiperidin-1-ium-1-yl]propyl]guanidine has a molecular weight of 518.66 g/mol, XLogP of 5.12, 11 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-[4-[(4-fluorophenyl)methyl]-1-prop-2-enylpiperidin-1-ium-1-yl]propyl]guanidine is sourced from PubChem (CID 18433226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).