1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide

C21H30IN5O3 — CID 109432202

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109432202) has the molecular formula C21H30IN5O3 and a molecular weight of 527.41 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 109432202
• Molecular Formula: C21H30IN5O3
• Molecular Weight: 527.41 g/mol
• Exact Mass: 527.14
• IUPAC Name: 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCc1nc(C)c(C)o1)NCC(C(=O)N1CCOCC1)c1ccccc1.I
• InChI: InChI=1S/C21H29N5O3.HI/c1-15-16(2)29-19(25-15)14-24-21(22-3)23-13-18(17-7-5-4-6-8-17)20(27)26-9-11-28-12-10-26;/h4-8,18H,9-14H2,1-3H3,(H2,22,23,24);1H
• InChIKey: VZHLWTYZEZLCMZ-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.41
LogP ≤ 5	2.22
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (CID 109432202) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCc1nc(C)c(C)o1)NCC(C(=O)N1CCOCC1)c1ccccc1.I.

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

The InChIKey is VZHLWTYZEZLCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3.HI/c1-15-16(2)29-19(25-15)14-24-21(22-3)23-13-18(17-7-5-4-6-8-17)20(27)26-9-11-28-12-10-26;/h4-8,18H,9-14H2,1-3H3,(H2,22,23,24);1H.

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 527.41 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109432202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).