2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

C23H36IN5O — CID 109431870

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109431870) has the molecular formula C23H36IN5O and a molecular weight of 525.48 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 109431870
• Molecular Formula: C23H36IN5O
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.20
• IUPAC Name: 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(C)c(C)o1)NCC1CCN(Cc2ccc(C)cc2)CC1.I
• InChI: InChI=1S/C23H35N5O.HI/c1-5-24-23(26-15-22-27-18(3)19(4)29-22)25-14-20-10-12-28(13-11-20)16-21-8-6-17(2)7-9-21;/h6-9,20H,5,10-16H2,1-4H3,(H2,24,25,26);1H
• InChIKey: ZHXUNXWZOBWDCD-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 65.69 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	525.48
LogP ≤ 5	4.19
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (CID 109431870) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCC1CCN(Cc2ccc(C)cc2)CC1.I.

What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is ZHXUNXWZOBWDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O.HI/c1-5-24-23(26-15-22-27-18(3)19(4)29-22)25-14-20-10-12-28(13-11-20)16-21-8-6-17(2)7-9-21;/h6-9,20H,5,10-16H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 525.48 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109431870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).