1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide

C28H40Cl2IN3O4 — CID 18323938

About 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide

1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide (PubChem CID 18323938) has the molecular formula C28H40Cl2IN3O4 and a molecular weight of 680.46 g/mol. Its IUPAC name is 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide.

Molecular Properties

• Compound Name: 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide
• PubChem CID: 18323938
• Molecular Formula: C28H40Cl2IN3O4
• Molecular Weight: 680.46 g/mol
• Exact Mass: 679.14
• IUPAC Name: 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide
• SMILES: COc1cc(NC(=O)NC(C[N+]2(C)CCC(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc(OC)c1OC.[I-]
• InChI: InChI=1S/C28H39Cl2N3O4.HI/c1-18(2)24(32-28(34)31-21-15-25(35-4)27(37-6)26(16-21)36-5)17-33(3)11-9-19(10-12-33)13-20-7-8-22(29)23(30)14-20;/h7-8,14-16,18-19,24H,9-13,17H2,1-6H3,(H-,31,32,34);1H
• InChIKey: NZTAAOBSYNRLHM-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.46
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide?

The IUPAC name of 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide (CID 18323938) is 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide.

What is the SMILES notation for 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide?

The canonical SMILES for 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide is COc1cc(NC(=O)NC(C[N+]2(C)CCC(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc(OC)c1OC.[I-].

What is the InChIKey of 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide?

The InChIKey is NZTAAOBSYNRLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39Cl2N3O4.HI/c1-18(2)24(32-28(34)31-21-15-25(35-4)27(37-6)26(16-21)36-5)17-33(3)11-9-19(10-12-33)13-20-7-8-22(29)23(30)14-20;/h7-8,14-16,18-19,24H,9-13,17H2,1-6H3,(H-,31,32,34);1H.

What are the key properties of 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide?

1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide has a molecular weight of 680.46 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide is sourced from PubChem (CID 18323938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).