1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

C20H27ClIN3O2 — CID 111773935

About 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (PubChem CID 111773935) has the molecular formula C20H27ClIN3O2 and a molecular weight of 503.81 g/mol. Its IUPAC name is 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
• PubChem CID: 111773935
• Molecular Formula: C20H27ClIN3O2
• Molecular Weight: 503.81 g/mol
• Exact Mass: 503.08
• IUPAC Name: 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccccc1COc1ccccc1Cl)NC(C)COC.I
• InChI: InChI=1S/C20H26ClN3O2.HI/c1-15(13-25-3)24-20(22-2)23-12-16-8-4-5-9-17(16)14-26-19-11-7-6-10-18(19)21;/h4-11,15H,12-14H2,1-3H3,(H2,22,23,24);1H
• InChIKey: XJJZGAFVXSYYAJ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.81
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (CID 111773935) is 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccccc1COc1ccccc1Cl)NC(C)COC.I.

What is the InChIKey of 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?

The InChIKey is XJJZGAFVXSYYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2.HI/c1-15(13-25-3)24-20(22-2)23-12-16-8-4-5-9-17(16)14-26-19-11-7-6-10-18(19)21;/h4-11,15H,12-14H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?

1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide has a molecular weight of 503.81 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111773935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).