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

C18H35F3IN5O — CID 110033928

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

2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110033928) has the molecular formula C18H35F3IN5O and a molecular weight of 521.41 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110033928
• Molecular Formula: C18H35F3IN5O
• Molecular Weight: 521.41 g/mol
• Exact Mass: 521.18
• IUPAC Name: 2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCC(C)N/C(=N\CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1.I
• InChI: InChI=1S/C18H34F3N5O.HI/c1-5-14(2)24-17(23-12-16(27)25(3)4)22-9-6-15-7-10-26(11-8-15)13-18(19,20)21;/h14-15H,5-13H2,1-4H3,(H2,22,23,24);1H
• InChIKey: VXFDMDBNPBLCTG-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	2.69
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-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110033928) is 2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

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

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

The InChIKey is VXFDMDBNPBLCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O.HI/c1-5-14(2)24-17(23-12-16(27)25(3)4)22-9-6-15-7-10-26(11-8-15)13-18(19,20)21;/h14-15H,5-13H2,1-4H3,(H2,22,23,24);1H.

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

2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 521.41 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110033928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).