1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C23H35ClIN5O2 — CID 111676015

About 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111676015) has the molecular formula C23H35ClIN5O2 and a molecular weight of 575.92 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111676015
• Molecular Formula: C23H35ClIN5O2
• Molecular Weight: 575.92 g/mol
• Exact Mass: 575.15
• IUPAC Name: 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCC(CC)c1cc(CN/C(=N\C)NCC(c2ccc(Cl)cc2)N2CCOCC2)on1.I
• InChI: InChI=1S/C23H34ClN5O2.HI/c1-4-17(5-2)21-14-20(31-28-21)15-26-23(25-3)27-16-22(29-10-12-30-13-11-29)18-6-8-19(24)9-7-18;/h6-9,14,17,22H,4-5,10-13,15-16H2,1-3H3,(H2,25,26,27);1H
• InChIKey: BORVFZLHYFBTLB-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 74.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.92
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111676015) is 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCC(CC)c1cc(CN/C(=N\C)NCC(c2ccc(Cl)cc2)N2CCOCC2)on1.I.

What is the InChIKey of 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is BORVFZLHYFBTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN5O2.HI/c1-4-17(5-2)21-14-20(31-28-21)15-26-23(25-3)27-16-22(29-10-12-30-13-11-29)18-6-8-19(24)9-7-18;/h6-9,14,17,22H,4-5,10-13,15-16H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 575.92 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111676015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).