1-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide

C22H34IN5O3 — CID 111003820

About 1-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide

1-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111003820) has the molecular formula C22H34IN5O3 and a molecular weight of 543.45 g/mol. Its IUPAC name is 1-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
• PubChem CID: 111003820
• Molecular Formula: C22H34IN5O3
• Molecular Weight: 543.45 g/mol
• Exact Mass: 543.17
• IUPAC Name: 1-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
• SMILES: C=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC1(N2CCOCC2)CCCCC1.I
• InChI: InChI=1S/C22H33N5O3.HI/c1-2-12-23-21(24-17-19-6-8-20(9-7-19)27(28)29)25-18-22(10-4-3-5-11-22)26-13-15-30-16-14-26;/h2,6-9H,1,3-5,10-18H2,(H2,23,24,25);1H
• InChIKey: GXYRJPQDOFIRJZ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 92.03 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	543.45
LogP ≤ 5	3.47
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?

The IUPAC name of 1-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 111003820) is 1-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.

What is the SMILES notation for 1-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?

The canonical SMILES for 1-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC1(N2CCOCC2)CCCCC1.I.

What is the InChIKey of 1-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?

The InChIKey is GXYRJPQDOFIRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3.HI/c1-2-12-23-21(24-17-19-6-8-20(9-7-19)27(28)29)25-18-22(10-4-3-5-11-22)26-13-15-30-16-14-26;/h2,6-9H,1,3-5,10-18H2,(H2,23,24,25);1H.

What are the key properties of 1-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?

1-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 543.45 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111003820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).