3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide

C23H31IN4O3 — CID 109480994

About 3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide

3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 109480994) has the molecular formula C23H31IN4O3 and a molecular weight of 538.43 g/mol. Its IUPAC name is 3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 109480994
• Molecular Formula: C23H31IN4O3
• Molecular Weight: 538.43 g/mol
• Exact Mass: 538.14
• IUPAC Name: 3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)c1cccc(OC)c1)N1CCOC(c2ccccc2C)C1.I
• InChI: InChI=1S/C23H30N4O3.HI/c1-17-7-4-5-10-20(17)21-16-27(13-14-30-21)23(24-2)26-12-11-25-22(28)18-8-6-9-19(15-18)29-3;/h4-10,15,21H,11-14,16H2,1-3H3,(H,24,26)(H,25,28);1H
• InChIKey: KARYQAJNSXJPOL-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of 3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide (CID 109480994) is 3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide.

What is the SMILES notation for 3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide?

The canonical SMILES for 3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCNC(=O)c1cccc(OC)c1)N1CCOC(c2ccccc2C)C1.I.

What is the InChIKey of 3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide?

The InChIKey is KARYQAJNSXJPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.HI/c1-17-7-4-5-10-20(17)21-16-27(13-14-30-21)23(24-2)26-12-11-25-22(28)18-8-6-9-19(15-18)29-3;/h4-10,15,21H,11-14,16H2,1-3H3,(H,24,26)(H,25,28);1H.

What are the key properties of 3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide?

3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 538.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 109480994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).