1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide

C24H42IN5O2 — CID 111247798

About 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111247798) has the molecular formula C24H42IN5O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111247798
• Molecular Formula: C24H42IN5O2
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.24
• IUPAC Name: 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1.I
• InChI: InChI=1S/C24H41N5O2.HI/c1-17(2)29(18(3)4)13-12-26-24(25-7)27-14-21-8-10-22(11-9-21)23(30)28-15-19(5)31-20(6)16-28;/h8-11,17-20H,12-16H2,1-7H3,(H2,25,26,27);1H
• InChIKey: VXYFJCWHRSQQOA-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	3.34
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-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111247798) is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1.I.

What is the InChIKey of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is VXYFJCWHRSQQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2.HI/c1-17(2)29(18(3)4)13-12-26-24(25-7)27-14-21-8-10-22(11-9-21)23(30)28-15-19(5)31-20(6)16-28;/h8-11,17-20H,12-16H2,1-7H3,(H2,25,26,27);1H.

What are the key properties of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?

1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 559.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111247798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).