2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide

C17H27ClN4O3 — CID 111419205

IUPAC2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
SMILESCCN/C(=N\CC(=O)NCCOC)N(C)CCOc1cccc(Cl)c1
InChIInChI=1S/C17H27ClN4O3/c1-4-19-17(21-13-16(23)20-8-10-24-3)22(2)9-11-25-15-7-5-6-14(18)12-15/h5-7,12H,4,8-11,13H2,1-3H3,(H,19,21)(H,20,23)
InChIKeyDYTBOSKXVUZTQS-UHFFFAOYSA-N
MW370.88 g/mol
LogP1.38
Rot. Bonds10

About 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide

2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide (PubChem CID 111419205) has the molecular formula C17H27ClN4O3 and a molecular weight of 370.88 g/mol. Its IUPAC name is 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
PubChem CID111419205
Molecular FormulaC17H27ClN4O3
Molecular Weight370.88 g/mol
Exact Mass370.18
IUPAC Name2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
SMILESCCN/C(=N\CC(=O)NCCOC)N(C)CCOc1cccc(Cl)c1
InChIInChI=1S/C17H27ClN4O3/c1-4-19-17(21-13-16(23)20-8-10-24-3)22(2)9-11-25-15-7-5-6-14(18)12-15/h5-7,12H,4,8-11,13H2,1-3H3,(H,19,21)(H,20,23)
InChIKeyDYTBOSKXVUZTQS-UHFFFAOYSA-N
XLogP1.38
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 51.38
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'}

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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-(2-methoxyethyl)acetamide;hydroiodide
CID 111308485
2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111419227
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111308196
N-benzyl-2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]acetamide
CID 111273935
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111520704
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide
CID 111419208
2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111363268
N-[2-(3-chlorophenoxy)ethyl]-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 110899228
1-[2-(3-chlorophenoxy)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109393027
N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111419229
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N-propylpropanamide
CID 111274029

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide (CID 111419205) is 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide is CCN/C(=N\CC(=O)NCCOC)N(C)CCOc1cccc(Cl)c1.
What is the InChIKey of 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide?
The InChIKey is DYTBOSKXVUZTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O3/c1-4-19-17(21-13-16(23)20-8-10-24-3)22(2)9-11-25-15-7-5-6-14(18)12-15/h5-7,12H,4,8-11,13H2,1-3H3,(H,19,21)(H,20,23).
What are the key properties of 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide?
2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide has a molecular weight of 370.88 g/mol, XLogP of 1.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 111419205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).