2-[3-[[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

C20H25Cl2IN4O2 — CID 111047851

IUPAC2-[3-[[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N/C(N)=N/Cc1cccc(OCC(=O)N(C)C)c1)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C20H24Cl2N4O2.HI/c1-13(17-8-7-15(21)10-18(17)22)25-20(23)24-11-14-5-4-6-16(9-14)28-12-19(27)26(2)3;/h4-10,13H,11-12H2,1-3H3,(H3,23,24,25);1H
InChIKeyFJUSCOGGCDOIMV-UHFFFAOYSA-N
MW551.26 g/mol
LogP4.24
Rot. Bonds7

About 2-[3-[[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

2-[3-[[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111047851) has the molecular formula C20H25Cl2IN4O2 and a molecular weight of 551.26 g/mol. Its IUPAC name is 2-[3-[[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
PubChem CID111047851
Molecular FormulaC20H25Cl2IN4O2
Molecular Weight551.26 g/mol
Exact Mass550.04
IUPAC Name2-[3-[[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N/C(N)=N/Cc1cccc(OCC(=O)N(C)C)c1)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C20H24Cl2N4O2.HI/c1-13(17-8-7-15(21)10-18(17)22)25-20(23)24-11-14-5-4-6-16(9-14)28-12-19(27)26(2)3;/h4-10,13H,11-12H2,1-3H3,(H3,23,24,25);1H
InChIKeyFJUSCOGGCDOIMV-UHFFFAOYSA-N
XLogP4.24
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.26
LogP ≤ 54.24
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

1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]guanidine
CID 111055923
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111034522
2-[3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111047762
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037915
2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111801765
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081499
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802421
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517
1-[1-(2,4-dichlorophenyl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111022400
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111802911
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041260
2-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111598362

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[3-[[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (CID 111047851) is 2-[3-[[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is CC(N/C(N)=N/Cc1cccc(OCC(=O)N(C)C)c1)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 2-[3-[[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is FJUSCOGGCDOIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O2.HI/c1-13(17-8-7-15(21)10-18(17)22)25-20(23)24-11-14-5-4-6-16(9-14)28-12-19(27)26(2)3;/h4-10,13H,11-12H2,1-3H3,(H3,23,24,25);1H.
What are the key properties of 2-[3-[[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
2-[3-[[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 551.26 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111047851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).