2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C23H40IN5O2 — CID 111318445

About 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111318445) has the molecular formula C23H40IN5O2 and a molecular weight of 545.51 g/mol. Its IUPAC name is 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111318445
• Molecular Formula: C23H40IN5O2
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.22
• IUPAC Name: 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1OCCN1CCOCC1)NC1CCN(C(C)C)CC1.I
• InChI: InChI=1S/C23H39N5O2.HI/c1-19(2)28-10-8-21(9-11-28)26-23(24-3)25-18-20-6-4-5-7-22(20)30-17-14-27-12-15-29-16-13-27;/h4-7,19,21H,8-18H2,1-3H3,(H2,24,25,26);1H
• InChIKey: JVYKIDKVUXZKMA-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	2.55
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 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111318445) is 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCc1ccccc1OCCN1CCOCC1)NC1CCN(C(C)C)CC1.I.

What is the InChIKey of 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The InChIKey is JVYKIDKVUXZKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2.HI/c1-19(2)28-10-8-21(9-11-28)26-23(24-3)25-18-20-6-4-5-7-22(20)30-17-14-27-12-15-29-16-13-27;/h4-7,19,21H,8-18H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 545.51 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111318445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).