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

C23H36IN5S — CID 111666495

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

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111666495) has the molecular formula C23H36IN5S and a molecular weight of 541.55 g/mol. Its IUPAC name is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111666495
• Molecular Formula: C23H36IN5S
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.17
• IUPAC Name: 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1CN(C)C)NCC1CCCN(C)C1c1cccs1.I
• InChI: InChI=1S/C23H35N5S.HI/c1-24-23(25-15-18-9-5-6-10-20(18)17-27(2)3)26-16-19-11-7-13-28(4)22(19)21-12-8-14-29-21;/h5-6,8-10,12,14,19,22H,7,11,13,15-17H2,1-4H3,(H2,24,25,26);1H
• InChIKey: DNZKNRCDCMQROD-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	4.18
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-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111666495) is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1CN(C)C)NCC1CCCN(C)C1c1cccs1.I.

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

The InChIKey is DNZKNRCDCMQROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5S.HI/c1-24-23(25-15-18-9-5-6-10-20(18)17-27(2)3)26-16-19-11-7-13-28(4)22(19)21-12-8-14-29-21;/h5-6,8-10,12,14,19,22H,7,11,13,15-17H2,1-4H3,(H2,24,25,26);1H.

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

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 541.55 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111666495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).