1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide

C28H31IN4O2 — CID 11103844

About 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide

1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide (PubChem CID 11103844) has the molecular formula C28H31IN4O2 and a molecular weight of 582.49 g/mol. Its IUPAC name is 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide.

Molecular Properties

• Compound Name: 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide
• PubChem CID: 11103844
• Molecular Formula: C28H31IN4O2
• Molecular Weight: 582.49 g/mol
• Exact Mass: 582.15
• IUPAC Name: 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide
• SMILES: C[N+]1(Cc2cc(O)ccc2NC(=O)Nc2cccc(C#N)c2)CCC(Cc2ccccc2)CC1.[I-]
• InChI: InChI=1S/C28H30N4O2.HI/c1-32(14-12-22(13-15-32)16-21-6-3-2-4-7-21)20-24-18-26(33)10-11-27(24)31-28(34)30-25-9-5-8-23(17-25)19-29;/h2-11,17-18,22H,12-16,20H2,1H3,(H2-,30,31,33,34);1H
• InChIKey: OEJTYPBGZZSMNE-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 85.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.49
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide?

The IUPAC name of 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide (CID 11103844) is 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide.

What is the SMILES notation for 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide?

The canonical SMILES for 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide is C[N+]1(Cc2cc(O)ccc2NC(=O)Nc2cccc(C#N)c2)CCC(Cc2ccccc2)CC1.[I-].

What is the InChIKey of 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide?

The InChIKey is OEJTYPBGZZSMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2.HI/c1-32(14-12-22(13-15-32)16-21-6-3-2-4-7-21)20-24-18-26(33)10-11-27(24)31-28(34)30-25-9-5-8-23(17-25)19-29;/h2-11,17-18,22H,12-16,20H2,1H3,(H2-,30,31,33,34);1H.

What are the key properties of 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide?

1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide has a molecular weight of 582.49 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide is sourced from PubChem (CID 11103844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).