1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide

C20H29ClIN5O — CID 109462811

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 109462811) has the molecular formula C20H29ClIN5O and a molecular weight of 517.84 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109462811
• Molecular Formula: C20H29ClIN5O
• Molecular Weight: 517.84 g/mol
• Exact Mass: 517.11
• IUPAC Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1c(C)noc1C)NC1CCN(c2cccc(Cl)c2)C1.I
• InChI: InChI=1S/C20H28ClN5O.HI/c1-14-19(15(2)27-25-14)8-5-10-23-20(22-3)24-17-9-11-26(13-17)18-7-4-6-16(21)12-18;/h4,6-7,12,17H,5,8-11,13H2,1-3H3,(H2,22,23,24);1H
• InChIKey: VJPIHCGJOWTFCM-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.84
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide (CID 109462811) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCc1c(C)noc1C)NC1CCN(c2cccc(Cl)c2)C1.I.

What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is VJPIHCGJOWTFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O.HI/c1-14-19(15(2)27-25-14)8-5-10-23-20(22-3)24-17-9-11-26(13-17)18-7-4-6-16(21)12-18;/h4,6-7,12,17H,5,8-11,13H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide?

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 517.84 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109462811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).