2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide

C21H38IN5OS — CID 111369616

About 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide

2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111369616) has the molecular formula C21H38IN5OS and a molecular weight of 535.54 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111369616
• Molecular Formula: C21H38IN5OS
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.18
• IUPAC Name: 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCc1nc2c(s1)CCCC2)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C21H37N5OS.HI/c1-16(2)14-26-11-12-27-17(15-26)13-24-21(22-3)23-10-6-9-20-25-18-7-4-5-8-19(18)28-20;/h16-17H,4-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: WSTNRFRHMOJMFP-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (CID 111369616) is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCc1nc2c(s1)CCCC2)NCC1CN(CC(C)C)CCO1.I.

What is the InChIKey of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

The InChIKey is WSTNRFRHMOJMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5OS.HI/c1-16(2)14-26-11-12-27-17(15-26)13-24-21(22-3)23-10-6-9-20-25-18-7-4-5-8-19(18)28-20;/h16-17H,4-15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 535.54 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111369616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).