2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C25H44IN5O2 — CID 111548894

About 2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111548894) has the molecular formula C25H44IN5O2 and a molecular weight of 573.56 g/mol. Its IUPAC name is 2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111548894
• Molecular Formula: C25H44IN5O2
• Molecular Weight: 573.56 g/mol
• Exact Mass: 573.25
• IUPAC Name: 2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCOC(CCN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccccc2)CC1)C(C)C.I
• InChI: InChI=1S/C25H43N5O2.HI/c1-6-32-23(20(2)3)12-15-26-25(27-18-24(31)29(4)5)28-22-13-16-30(17-14-22)19-21-10-8-7-9-11-21;/h7-11,20,22-23H,6,12-19H2,1-5H3,(H2,26,27,28);1H
• InChIKey: QKPWKLOVQHDZMO-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111548894) is 2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOC(CCN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccccc2)CC1)C(C)C.I.

What is the InChIKey of 2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is QKPWKLOVQHDZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2.HI/c1-6-32-23(20(2)3)12-15-26-25(27-18-24(31)29(4)5)28-22-13-16-30(17-14-22)19-21-10-8-7-9-11-21;/h7-11,20,22-23H,6,12-19H2,1-5H3,(H2,26,27,28);1H.

What are the key properties of 2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 573.56 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111548894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).