1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide

C27H40IN5O — CID 109457741

About 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide (PubChem CID 109457741) has the molecular formula C27H40IN5O and a molecular weight of 577.56 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
• PubChem CID: 109457741
• Molecular Formula: C27H40IN5O
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.23
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCC(c1ccccc1)N1CCOCC1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C27H39N5O.HI/c1-22-19-25(13-14-32(22)21-23-9-5-3-6-10-23)30-27(28-2)29-20-26(24-11-7-4-8-12-24)31-15-17-33-18-16-31;/h3-12,22,25-26H,13-21H2,1-2H3,(H2,28,29,30);1H
• InChIKey: RRBVDJKJJJFNKS-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide (CID 109457741) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide is C/N=C(\NCC(c1ccccc1)N1CCOCC1)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?

The InChIKey is RRBVDJKJJJFNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O.HI/c1-22-19-25(13-14-32(22)21-23-9-5-3-6-10-23)30-27(28-2)29-20-26(24-11-7-4-8-12-24)31-15-17-33-18-16-31;/h3-12,22,25-26H,13-21H2,1-2H3,(H2,28,29,30);1H.

What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide has a molecular weight of 577.56 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109457741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).