2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

C21H27F2IN4O2 — CID 111903108

IUPAC2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C21H26F2N4O2.HI/c1-4-24-21(26-13-16-11-17(22)8-9-19(16)23)25-12-15-6-5-7-18(10-15)29-14-20(28)27(2)3;/h5-11H,4,12-14H2,1-3H3,(H2,24,25,26);1H
InChIKeyDJTYTMHNNCJANC-UHFFFAOYSA-N
MW532.37 g/mol
LogP3.31
Rot. Bonds8

About 2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111903108) has the molecular formula C21H27F2IN4O2 and a molecular weight of 532.37 g/mol. Its IUPAC name is 2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
PubChem CID111903108
Molecular FormulaC21H27F2IN4O2
Molecular Weight532.37 g/mol
Exact Mass532.11
IUPAC Name2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C21H26F2N4O2.HI/c1-4-24-21(26-13-16-11-17(22)8-9-19(16)23)25-12-15-6-5-7-18(10-15)29-14-20(28)27(2)3;/h5-11H,4,12-14H2,1-3H3,(H2,24,25,26);1H
InChIKeyDJTYTMHNNCJANC-UHFFFAOYSA-N
XLogP3.31
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.37
LogP ≤ 53.31
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

2-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111877615
1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine
CID 111903571
2-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111244028
2-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111678511
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111902574
2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111258144
2-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110939058
N-ethyl-2-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111876927
2-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109432520
3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111902002
2-[3-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111683195
2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111276838

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (CID 111903108) is 2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)NCc1cc(F)ccc1F.I.
What is the InChIKey of 2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is DJTYTMHNNCJANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2.HI/c1-4-24-21(26-13-16-11-17(22)8-9-19(16)23)25-12-15-6-5-7-18(10-15)29-14-20(28)27(2)3;/h5-11H,4,12-14H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 532.37 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111903108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).