2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C18H27F4IN4O2 — CID 109475634

IUPAC2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NCC(CC)Oc1cccc(F)c1.I
InChIInChI=1S/C18H26F4N4O2.HI/c1-4-14(28-15-8-6-7-13(19)9-15)10-24-17(23-5-2)25-11-16(27)26(3)12-18(20,21)22;/h6-9,14H,4-5,10-12H2,1-3H3,(H2,23,24,25);1H
InChIKeyZKJOTJPIRSGPDC-UHFFFAOYSA-N
MW534.34 g/mol
LogP3.18
Rot. Bonds9

About 2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 109475634) has the molecular formula C18H27F4IN4O2 and a molecular weight of 534.34 g/mol. Its IUPAC name is 2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID109475634
Molecular FormulaC18H27F4IN4O2
Molecular Weight534.34 g/mol
Exact Mass534.11
IUPAC Name2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NCC(CC)Oc1cccc(F)c1.I
InChIInChI=1S/C18H26F4N4O2.HI/c1-4-14(28-15-8-6-7-13(19)9-15)10-24-17(23-5-2)25-11-16(27)26(3)12-18(20,21)22;/h6-9,14H,4-5,10-12H2,1-3H3,(H2,23,24,25);1H
InChIKeyZKJOTJPIRSGPDC-UHFFFAOYSA-N
XLogP3.18
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-tert-butyl-2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]acetamide
CID 109475233
2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 109475644
2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043632
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501577
N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 109476115
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109475597
2-[bis(ethylamino)methylideneamino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111464963
2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109494948
N-ethyl-2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111681213
2-[[(butan-2-ylamino)-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545076
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine
CID 109476309
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475180

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 109475634) is 2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)CC(F)(F)F)NCC(CC)Oc1cccc(F)c1.I.
What is the InChIKey of 2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is ZKJOTJPIRSGPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4N4O2.HI/c1-4-14(28-15-8-6-7-13(19)9-15)10-24-17(23-5-2)25-11-16(27)26(3)12-18(20,21)22;/h6-9,14H,4-5,10-12H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 534.34 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 109475634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).