2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C19H30F3IN4O3 — CID 111693373

IUPAC2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESCCCCOCCOCCN/C(=N/CC(=O)Nc1ccc(F)c(F)c1F)NCC.I
InChIInChI=1S/C19H29F3N4O3.HI/c1-3-5-9-28-11-12-29-10-8-24-19(23-4-2)25-13-16(27)26-15-7-6-14(20)17(21)18(15)22;/h6-7H,3-5,8-13H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyXYMDRNXUTYKHCT-UHFFFAOYSA-N
MW546.37 g/mol
LogP3.05
Rot. Bonds13

About 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 111693373) has the molecular formula C19H30F3IN4O3 and a molecular weight of 546.37 g/mol. Its IUPAC name is 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID111693373
Molecular FormulaC19H30F3IN4O3
Molecular Weight546.37 g/mol
Exact Mass546.13
IUPAC Name2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESCCCCOCCOCCN/C(=N/CC(=O)Nc1ccc(F)c(F)c1F)NCC.I
InChIInChI=1S/C19H29F3N4O3.HI/c1-3-5-9-28-11-12-29-10-8-24-19(23-4-2)25-13-16(27)26-15-7-6-14(20)17(21)18(15)22;/h6-7H,3-5,8-13H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyXYMDRNXUTYKHCT-UHFFFAOYSA-N
XLogP3.05
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.37
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111276942
2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111575829
2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111943024
2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111693569
2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111170686
2-[[ethylamino-(3-methylbutylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 110978271
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110965889
2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111691783
2-[[ethylamino-(3-phenylpropylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111199112
2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111372769
2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111126204
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111395272

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 111693373) is 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is CCCCOCCOCCN/C(=N/CC(=O)Nc1ccc(F)c(F)c1F)NCC.I.
What is the InChIKey of 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is XYMDRNXUTYKHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O3.HI/c1-3-5-9-28-11-12-29-10-8-24-19(23-4-2)25-13-16(27)26-15-7-6-14(20)17(21)18(15)22;/h6-7H,3-5,8-13H2,1-2H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 546.37 g/mol, XLogP of 3.05, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111693373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).