1-(3-acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide

C30H33FIN3O4 — CID 11966687

IUPAC1-(3-acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide
SMILESCC(=O)c1cccc(NC(=O)Nc2cc3c(cc2C[N+]2(C)CCC(Cc4ccc(F)cc4)CC2)OCO3)c1.[I-]
InChIInChI=1S/C30H32FN3O4.HI/c1-20(35)23-4-3-5-26(15-23)32-30(36)33-27-17-29-28(37-19-38-29)16-24(27)18-34(2)12-10-22(11-13-34)14-21-6-8-25(31)9-7-21;/h3-9,15-17,22H,10-14,18-19H2,1-2H3,(H-,32,33,36);1H
InChIKeyBIZZHJMCJBIMGI-UHFFFAOYSA-N
MW645.51 g/mol
LogP3.00
Rot. Bonds7

About 1-(3-acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide

1-(3-acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide (PubChem CID 11966687) has the molecular formula C30H33FIN3O4 and a molecular weight of 645.51 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide
PubChem CID11966687
Molecular FormulaC30H33FIN3O4
Molecular Weight645.51 g/mol
Exact Mass645.15
IUPAC Name1-(3-acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide
SMILESCC(=O)c1cccc(NC(=O)Nc2cc3c(cc2C[N+]2(C)CCC(Cc4ccc(F)cc4)CC2)OCO3)c1.[I-]
InChIInChI=1S/C30H32FN3O4.HI/c1-20(35)23-4-3-5-26(15-23)32-30(36)33-27-17-29-28(37-19-38-29)16-24(27)18-34(2)12-10-22(11-13-34)14-21-6-8-25(31)9-7-21;/h3-9,15-17,22H,10-14,18-19H2,1-2H3,(H-,32,33,36);1H
InChIKeyBIZZHJMCJBIMGI-UHFFFAOYSA-N
XLogP3.00
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide?
The IUPAC name of 1-(3-acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide (CID 11966687) is 1-(3-acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide?
The canonical SMILES for 1-(3-acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide is CC(=O)c1cccc(NC(=O)Nc2cc3c(cc2C[N+]2(C)CCC(Cc4ccc(F)cc4)CC2)OCO3)c1.[I-].
What is the InChIKey of 1-(3-acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide?
The InChIKey is BIZZHJMCJBIMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O4.HI/c1-20(35)23-4-3-5-26(15-23)32-30(36)33-27-17-29-28(37-19-38-29)16-24(27)18-34(2)12-10-22(11-13-34)14-21-6-8-25(31)9-7-21;/h3-9,15-17,22H,10-14,18-19H2,1-2H3,(H-,32,33,36);1H.
What are the key properties of 1-(3-acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide?
1-(3-acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide has a molecular weight of 645.51 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide is sourced from PubChem (CID 11966687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).