2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(oxan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C24H40IN5O2 — CID 110034302

About 2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(oxan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(oxan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034302) has the molecular formula C24H40IN5O2 and a molecular weight of 557.52 g/mol. Its IUPAC name is 2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(oxan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(oxan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110034302
• Molecular Formula: C24H40IN5O2
• Molecular Weight: 557.52 g/mol
• Exact Mass: 557.22
• IUPAC Name: 2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(oxan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCCC1CCCCO1)NC1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C24H39N5O2.HI/c1-28(2)23(30)18-26-24(25-14-11-22-10-6-7-17-31-22)27-21-12-15-29(16-13-21)19-20-8-4-3-5-9-20;/h3-5,8-9,21-22H,6-7,10-19H2,1-2H3,(H2,25,26,27);1H
• InChIKey: JRFUNNDCRMZSPX-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	2.85
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]-[2-(oxan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(oxan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034302) is 2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(oxan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(oxan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCC1CCCCO1)NC1CCN(Cc2ccccc2)CC1.I.

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

The InChIKey is JRFUNNDCRMZSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2.HI/c1-28(2)23(30)18-26-24(25-14-11-22-10-6-7-17-31-22)27-21-12-15-29(16-13-21)19-20-8-4-3-5-9-20;/h3-5,8-9,21-22H,6-7,10-19H2,1-2H3,(H2,25,26,27);1H.

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

2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(oxan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 557.52 g/mol, XLogP of 2.85, 8 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]-[2-(oxan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).