2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide

C24H36IN5S — CID 111923356

About 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide

2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111923356) has the molecular formula C24H36IN5S and a molecular weight of 553.56 g/mol. Its IUPAC name is 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111923356
• Molecular Formula: C24H36IN5S
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.17
• IUPAC Name: 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCC1CCCN(Cc2cccs2)C1)NC1CCN(c2ccc(C)cc2)C1.I
• InChI: InChI=1S/C24H35N5S.HI/c1-19-7-9-22(10-8-19)29-13-11-21(17-29)27-24(25-2)26-15-20-5-3-12-28(16-20)18-23-6-4-14-30-23;/h4,6-10,14,20-21H,3,5,11-13,15-18H2,1-2H3,(H2,25,26,27);1H
• InChIKey: VPMXVPHRRVZQIZ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide (CID 111923356) is 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide is C/N=C(\NCC1CCCN(Cc2cccs2)C1)NC1CCN(c2ccc(C)cc2)C1.I.

What is the InChIKey of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is VPMXVPHRRVZQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5S.HI/c1-19-7-9-22(10-8-19)29-13-11-21(17-29)27-24(25-2)26-15-20-5-3-12-28(16-20)18-23-6-4-14-30-23;/h4,6-10,14,20-21H,3,5,11-13,15-18H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?

2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 553.56 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111923356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).