2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C24H38IN5S — CID 111665895

About 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111665895) has the molecular formula C24H38IN5S and a molecular weight of 555.57 g/mol. Its IUPAC name is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111665895
• Molecular Formula: C24H38IN5S
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.19
• IUPAC Name: 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN(C)C)cc1)NCC1CCCN(C)C1c1cccs1.I
• InChI: InChI=1S/C24H37N5S.HI/c1-5-25-24(26-16-19-10-12-20(13-11-19)18-28(2)3)27-17-21-8-6-14-29(4)23(21)22-9-7-15-30-22;/h7,9-13,15,21,23H,5-6,8,14,16-18H2,1-4H3,(H2,25,26,27);1H
• InChIKey: BDEZDODCJXFHGO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	4.57
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 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111665895) is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN(C)C)cc1)NCC1CCCN(C)C1c1cccs1.I.

What is the InChIKey of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is BDEZDODCJXFHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5S.HI/c1-5-25-24(26-16-19-10-12-20(13-11-19)18-28(2)3)27-17-21-8-6-14-29(4)23(21)22-9-7-15-30-22;/h7,9-13,15,21,23H,5-6,8,14,16-18H2,1-4H3,(H2,25,26,27);1H.

What are the key properties of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 555.57 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111665895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).