N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide

C22H40IN5O3 — CID 111867051

About N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111867051) has the molecular formula C22H40IN5O3 and a molecular weight of 549.50 g/mol. Its IUPAC name is N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
• PubChem CID: 111867051
• Molecular Formula: C22H40IN5O3
• Molecular Weight: 549.50 g/mol
• Exact Mass: 549.22
• IUPAC Name: N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
• SMILES: COCCN(C)CCN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc(OC(C)C)cc1.I
• InChI: InChI=1S/C22H39N5O3.HI/c1-17(2)30-19-10-8-18(9-11-19)25-21(23-12-13-27(6)14-15-29-7)24-16-20(28)26-22(3,4)5;/h8-11,17H,12-16H2,1-7H3,(H,26,28)(H2,23,24,25);1H
• InChIKey: CDXGAZVPYIXFQX-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 87.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.50
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
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 N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide (CID 111867051) is N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide is COCCN(C)CCN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc(OC(C)C)cc1.I.

What is the InChIKey of N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide?

The InChIKey is CDXGAZVPYIXFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O3.HI/c1-17(2)30-19-10-8-18(9-11-19)25-21(23-12-13-27(6)14-15-29-7)24-16-20(28)26-22(3,4)5;/h8-11,17H,12-16H2,1-7H3,(H,26,28)(H2,23,24,25);1H.

What are the key properties of N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide?

N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 549.50 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111867051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).