2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H38IN5O2 — CID 110039186

About 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110039186) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110039186
• Molecular Formula: C21H38IN5O2
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.21
• IUPAC Name: 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CC(C)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NC2CC3CCC2C3)CC1.I
• InChI: InChI=1S/C21H37N5O2.HI/c1-14(2)20(28)26-9-7-17(8-10-26)23-21(22-13-19(27)25(3)4)24-18-12-15-5-6-16(18)11-15;/h14-18H,5-13H2,1-4H3,(H2,22,23,24);1H
• InChIKey: BPTOXAXQUMGJBI-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	2.06
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-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110039186) is 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(C)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NC2CC3CCC2C3)CC1.I.

What is the InChIKey of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is BPTOXAXQUMGJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-14(2)20(28)26-9-7-17(8-10-26)23-21(22-13-19(27)25(3)4)24-18-12-15-5-6-16(18)11-15;/h14-18H,5-13H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110039186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).