2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H39F3IN5O — CID 110035912

About 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110035912) has the molecular formula C21H39F3IN5O and a molecular weight of 561.48 g/mol. Its IUPAC name is 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110035912
• Molecular Formula: C21H39F3IN5O
• Molecular Weight: 561.48 g/mol
• Exact Mass: 561.22
• IUPAC Name: 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC1CCCCC1.I
• InChI: InChI=1S/C21H38F3N5O.HI/c1-28(2)19(30)15-27-20(26-14-18-6-4-3-5-7-18)25-11-8-17-9-12-29(13-10-17)16-21(22,23)24;/h17-18H,3-16H2,1-2H3,(H2,25,26,27);1H
• InChIKey: RSZAKMMYGXDTFS-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	3.47
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-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110035912) is 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC1CCCCC1.I.

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

The InChIKey is RSZAKMMYGXDTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38F3N5O.HI/c1-28(2)19(30)15-27-20(26-14-18-6-4-3-5-7-18)25-11-8-17-9-12-29(13-10-17)16-21(22,23)24;/h17-18H,3-16H2,1-2H3,(H2,25,26,27);1H.

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

2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 561.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110035912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).