1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C24H38IN5O — CID 111592654

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111592654) has the molecular formula C24H38IN5O and a molecular weight of 539.51 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111592654
• Molecular Formula: C24H38IN5O
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.21
• IUPAC Name: 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1cccc(CN2CCC(C)CC2)c1)NCc1ncc(C(C)(C)C)o1.I
• InChI: InChI=1S/C24H37N5O.HI/c1-18-9-11-29(12-10-18)17-20-8-6-7-19(13-20)14-27-23(25-5)28-16-22-26-15-21(30-22)24(2,3)4;/h6-8,13,15,18H,9-12,14,16-17H2,1-5H3,(H2,25,27,28);1H
• InChIKey: MJOWGABKOLJDAD-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 65.69 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	539.51
LogP ≤ 5	4.69
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111592654) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(CN2CCC(C)CC2)c1)NCc1ncc(C(C)(C)C)o1.I.

What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is MJOWGABKOLJDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O.HI/c1-18-9-11-29(12-10-18)17-20-8-6-7-19(13-20)14-27-23(25-5)28-16-22-26-15-21(30-22)24(2,3)4;/h6-8,13,15,18H,9-12,14,16-17H2,1-5H3,(H2,25,27,28);1H.

What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 539.51 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111592654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).