2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H35FIN5O3 — CID 111503408

About 2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111503408) has the molecular formula C21H35FIN5O3 and a molecular weight of 551.45 g/mol. Its IUPAC name is 2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111503408
• Molecular Formula: C21H35FIN5O3
• Molecular Weight: 551.45 g/mol
• Exact Mass: 551.18
• IUPAC Name: 2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CC(CN/C(=N/CC(=O)N(C)C)NCCCN1CCOCC1)Oc1cccc(F)c1.I
• InChI: InChI=1S/C21H34FN5O3.HI/c1-17(30-19-7-4-6-18(22)14-19)15-24-21(25-16-20(28)26(2)3)23-8-5-9-27-10-12-29-13-11-27;/h4,6-7,14,17H,5,8-13,15-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: JWCGNXFLZSAJJD-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.45
LogP ≤ 5	1.56
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 2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111503408) is 2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(CN/C(=N/CC(=O)N(C)C)NCCCN1CCOCC1)Oc1cccc(F)c1.I.

What is the InChIKey of 2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is JWCGNXFLZSAJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5O3.HI/c1-17(30-19-7-4-6-18(22)14-19)15-24-21(25-16-20(28)26(2)3)23-8-5-9-27-10-12-29-13-11-27;/h4,6-7,14,17H,5,8-13,15-16H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 551.45 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111503408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).