1-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C22H30IN5O4 — CID 111769704

About 1-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111769704) has the molecular formula C22H30IN5O4 and a molecular weight of 555.42 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111769704
• Molecular Formula: C22H30IN5O4
• Molecular Weight: 555.42 g/mol
• Exact Mass: 555.13
• IUPAC Name: 1-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: COc1ccccc1CN/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCCN1CCOCC1.I
• InChI: InChI=1S/C22H29N5O4.HI/c1-30-21-5-3-2-4-19(21)17-25-22(23-10-11-26-12-14-31-15-13-26)24-16-18-6-8-20(9-7-18)27(28)29;/h2-9H,10-17H2,1H3,(H2,23,24,25);1H
• InChIKey: BNXLSZWIAJFHBD-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 101.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.42
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111769704) is 1-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is COc1ccccc1CN/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCCN1CCOCC1.I.

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

The InChIKey is BNXLSZWIAJFHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4.HI/c1-30-21-5-3-2-4-19(21)17-25-22(23-10-11-26-12-14-31-15-13-26)24-16-18-6-8-20(9-7-18)27(28)29;/h2-9H,10-17H2,1H3,(H2,23,24,25);1H.

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

1-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 555.42 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111769704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).