1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C23H33ClIN5O2 — CID 111680271

About 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111680271) has the molecular formula C23H33ClIN5O2 and a molecular weight of 573.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111680271
• Molecular Formula: C23H33ClIN5O2
• Molecular Weight: 573.91 g/mol
• Exact Mass: 573.14
• IUPAC Name: 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCC(C)Oc1ccc(Cl)cc1.I
• InChI: InChI=1S/C23H32ClN5O2.HI/c1-4-25-23(27-13-17(2)31-21-8-6-20(24)7-9-21)28-15-19-5-10-22(26-14-19)29-11-12-30-18(3)16-29;/h5-10,14,17-18H,4,11-13,15-16H2,1-3H3,(H2,25,27,28);1H
• InChIKey: CMCZXVPJCXPAAT-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.91
LogP ≤ 5	4.10
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-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111680271) is 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCC(C)Oc1ccc(Cl)cc1.I.

What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is CMCZXVPJCXPAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O2.HI/c1-4-25-23(27-13-17(2)31-21-8-6-20(24)7-9-21)28-15-19-5-10-22(26-14-19)29-11-12-30-18(3)16-29;/h5-10,14,17-18H,4,11-13,15-16H2,1-3H3,(H2,25,27,28);1H.

What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 573.91 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111680271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).