2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H38IN5O3 — CID 110034072

About 2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034072) has the molecular formula C22H38IN5O3 and a molecular weight of 547.48 g/mol. Its IUPAC name is 2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110034072
• Molecular Formula: C22H38IN5O3
• Molecular Weight: 547.48 g/mol
• Exact Mass: 547.20
• IUPAC Name: 2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccc(CC(C)CN/C(=N/CC(=O)N(C)C)NCCN2CCOCC2)cc1.I
• InChI: InChI=1S/C22H37N5O3.HI/c1-18(15-19-5-7-20(29-4)8-6-19)16-24-22(25-17-21(28)26(2)3)23-9-10-27-11-13-30-14-12-27;/h5-8,18H,9-17H2,1-4H3,(H2,23,24,25);1H
• InChIKey: VXHBOJBURAEWEL-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	1.45
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-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034072) is 2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(CC(C)CN/C(=N/CC(=O)N(C)C)NCCN2CCOCC2)cc1.I.

What is the InChIKey of 2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is VXHBOJBURAEWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3.HI/c1-18(15-19-5-7-20(29-4)8-6-19)16-24-22(25-17-21(28)26(2)3)23-9-10-27-11-13-30-14-12-27;/h5-8,18H,9-17H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 547.48 g/mol, XLogP of 1.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).