N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide

C18H34F3IN6O2 — CID 111365572

About N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111365572) has the molecular formula C18H34F3IN6O2 and a molecular weight of 550.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
• PubChem CID: 111365572
• Molecular Formula: C18H34F3IN6O2
• Molecular Weight: 550.41 g/mol
• Exact Mass: 550.17
• IUPAC Name: N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C18H33F3N6O2.HI/c1-25(2)16(28)12-23-17(22-5-3-6-26-8-10-29-11-9-26)24-15-4-7-27(13-15)14-18(19,20)21;/h15H,3-14H2,1-2H3,(H2,22,23,24);1H
• InChIKey: NJEYWIQSVDBVBL-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 72.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide (CID 111365572) is N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide?

The InChIKey is NJEYWIQSVDBVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N6O2.HI/c1-25(2)16(28)12-23-17(22-5-3-6-26-8-10-29-11-9-26)24-15-4-7-27(13-15)14-18(19,20)21;/h15H,3-14H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide?

N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 550.41 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111365572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).