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

C27H40IN5O — CID 111621583

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

2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111621583) has the molecular formula C27H40IN5O and a molecular weight of 577.56 g/mol. Its IUPAC name is 2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111621583
• Molecular Formula: C27H40IN5O
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.23
• IUPAC Name: 2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: Cc1ccc(C(C)CN/C(=N\CC(=O)N(C)C)NC2CCN(Cc3ccccc3)CC2)cc1.I
• InChI: InChI=1S/C27H39N5O.HI/c1-21-10-12-24(13-11-21)22(2)18-28-27(29-19-26(33)31(3)4)30-25-14-16-32(17-15-25)20-23-8-6-5-7-9-23;/h5-13,22,25H,14-20H2,1-4H3,(H2,28,29,30);1H
• InChIKey: KUGGYFMGIDJHBI-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(4-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111621583) is 2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is Cc1ccc(C(C)CN/C(=N\CC(=O)N(C)C)NC2CCN(Cc3ccccc3)CC2)cc1.I.

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

The InChIKey is KUGGYFMGIDJHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O.HI/c1-21-10-12-24(13-11-21)22(2)18-28-27(29-19-26(33)31(3)4)30-25-14-16-32(17-15-25)20-23-8-6-5-7-9-23;/h5-13,22,25H,14-20H2,1-4H3,(H2,28,29,30);1H.

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

2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 577.56 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111621583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).