N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide

C18H27F3IN5O2 — CID 111994192

About N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide

N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide (PubChem CID 111994192) has the molecular formula C18H27F3IN5O2 and a molecular weight of 529.35 g/mol. Its IUPAC name is N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
• PubChem CID: 111994192
• Molecular Formula: C18H27F3IN5O2
• Molecular Weight: 529.35 g/mol
• Exact Mass: 529.12
• IUPAC Name: N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
• SMILES: CCN/C(=N\CCNC(=O)c1ccccc1O)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C18H26F3N5O2.HI/c1-2-22-17(25-13-7-10-26(11-13)12-18(19,20)21)24-9-8-23-16(28)14-5-3-4-6-15(14)27;/h3-6,13,27H,2,7-12H2,1H3,(H,23,28)(H2,22,24,25);1H
• InChIKey: MTIYKFZLOWBYSN-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 88.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.35
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?

The IUPAC name of N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide (CID 111994192) is N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide.

What is the SMILES notation for N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?

The canonical SMILES for N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccccc1O)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?

The InChIKey is MTIYKFZLOWBYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O2.HI/c1-2-22-17(25-13-7-10-26(11-13)12-18(19,20)21)24-9-8-23-16(28)14-5-3-4-6-15(14)27;/h3-6,13,27H,2,7-12H2,1H3,(H,23,28)(H2,22,24,25);1H.

What are the key properties of N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?

N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide has a molecular weight of 529.35 g/mol, XLogP of 1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111994192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).