1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C25H40IN5S — CID 111665897

About 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111665897) has the molecular formula C25H40IN5S and a molecular weight of 569.60 g/mol. Its IUPAC name is 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111665897
• Molecular Formula: C25H40IN5S
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.20
• IUPAC Name: 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN(CC)Cc1ccccc1CN/C(=N\C)NCC1CCCN(C)C1c1cccs1.I
• InChI: InChI=1S/C25H39N5S.HI/c1-5-30(6-2)19-22-12-8-7-11-20(22)17-27-25(26-3)28-18-21-13-9-15-29(4)24(21)23-14-10-16-31-23;/h7-8,10-12,14,16,21,24H,5-6,9,13,15,17-19H2,1-4H3,(H2,26,27,28);1H
• InChIKey: VGWNYCXXELEIJV-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	4.96
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-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111665897) is 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is CCN(CC)Cc1ccccc1CN/C(=N\C)NCC1CCCN(C)C1c1cccs1.I.

What is the InChIKey of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is VGWNYCXXELEIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5S.HI/c1-5-30(6-2)19-22-12-8-7-11-20(22)17-27-25(26-3)28-18-21-13-9-15-29(4)24(21)23-14-10-16-31-23;/h7-8,10-12,14,16,21,24H,5-6,9,13,15,17-19H2,1-4H3,(H2,26,27,28);1H.

What are the key properties of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 569.60 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111665897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).