1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide

C22H30IN5O3 — CID 136920718

About 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide

1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 136920718) has the molecular formula C22H30IN5O3 and a molecular weight of 539.42 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 136920718
• Molecular Formula: C22H30IN5O3
• Molecular Weight: 539.42 g/mol
• Exact Mass: 539.14
• IUPAC Name: 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCc1ccccc1[N+](=O)[O-].I
• InChI: InChI=1S/C22H29N5O3.HI/c1-2-23-22(25-16-19-8-5-6-10-21(19)27(28)29)24-15-18-7-3-4-9-20(18)17-26-11-13-30-14-12-26;/h3-10H,2,11-17H2,1H3,(H2,23,24,25);1H
• InChIKey: ANQISLCTKUHVND-UHFFFAOYSA-N
• XLogP: 3.30
• 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	539.42
LogP ≤ 5	3.30
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (CID 136920718) is 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCc1ccccc1[N+](=O)[O-].I.

What is the InChIKey of 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

The InChIKey is ANQISLCTKUHVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3.HI/c1-2-23-22(25-16-19-8-5-6-10-21(19)27(28)29)24-15-18-7-3-4-9-20(18)17-26-11-13-30-14-12-26;/h3-10H,2,11-17H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 539.42 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 136920718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).