2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

C17H28ClIN4O3 — CID 111308485

IUPAC2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCOC)N(C)CCOc1ccc(Cl)cc1.I
InChIInChI=1S/C17H27ClN4O3.HI/c1-4-19-17(21-13-16(23)20-9-11-24-3)22(2)10-12-25-15-7-5-14(18)6-8-15;/h5-8H,4,9-13H2,1-3H3,(H,19,21)(H,20,23);1H
InChIKeyBAADFWMWTIGPMY-UHFFFAOYSA-N
MW498.79 g/mol
LogP2.00
Rot. Bonds10

About 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111308485) has the molecular formula C17H28ClIN4O3 and a molecular weight of 498.79 g/mol. Its IUPAC name is 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
PubChem CID111308485
Molecular FormulaC17H28ClIN4O3
Molecular Weight498.79 g/mol
Exact Mass498.09
IUPAC Name2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCOC)N(C)CCOc1ccc(Cl)cc1.I
InChIInChI=1S/C17H27ClN4O3.HI/c1-4-19-17(21-13-16(23)20-9-11-24-3)22(2)10-12-25-15-7-5-14(18)6-8-15;/h5-8H,4,9-13H2,1-3H3,(H,19,21)(H,20,23);1H
InChIKeyBAADFWMWTIGPMY-UHFFFAOYSA-N
XLogP2.00
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.79
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111308486
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111308196
2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111419205
2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111363268
2-[[(2-methoxyethylamino)-[methyl-[2-(4-methylphenoxy)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110038503
3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111308094
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine
CID 111308448
N-benzyl-2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]acetamide
CID 111273935
1-[2-(4-chlorophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine
CID 111308146
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515031
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308617
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111308410

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111308485) is 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)NCCOC)N(C)CCOc1ccc(Cl)cc1.I.
What is the InChIKey of 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The InChIKey is BAADFWMWTIGPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O3.HI/c1-4-19-17(21-13-16(23)20-9-11-24-3)22(2)10-12-25-15-7-5-14(18)6-8-15;/h5-8H,4,9-13H2,1-3H3,(H,19,21)(H,20,23);1H.
What are the key properties of 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 498.79 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111308485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).