2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

C17H25ClN4O2 — CID 111308410

IUPAC2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN4O2/c1-5-10-19-17(20-13-16(23)21(2)3)22(4)11-12-24-15-8-6-14(18)7-9-15/h5-9H,1,10-13H2,2-4H3,(H,19,20)
InChIKeyIVERZNKDWMBAEU-UHFFFAOYSA-N
MW352.87 g/mol
LogP1.87
Rot. Bonds8

About 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111308410) has the molecular formula C17H25ClN4O2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111308410
Molecular FormulaC17H25ClN4O2
Molecular Weight352.87 g/mol
Exact Mass352.17
IUPAC Name2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN4O2/c1-5-10-19-17(20-13-16(23)21(2)3)22(4)11-12-24-15-8-6-14(18)7-9-15/h5-9H,1,10-13H2,2-4H3,(H,19,20)
InChIKeyIVERZNKDWMBAEU-UHFFFAOYSA-N
XLogP1.87
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 51.87
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide
CID 111308273
N,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111419471
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111308196
2-[[(2-methoxyethylamino)-[methyl-[2-(4-methylphenoxy)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110038503
2-[[[2-(4-fluorophenoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111419028
2-[[butylamino-[2-(4-methoxyphenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111363577
1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
CID 136923605
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-[[[butyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111158477
N,N-dimethyl-2-[[[methyl-[(4-methylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111289549
N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111006148

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111308410) is 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is C=CCN/C(=N\CC(=O)N(C)C)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is IVERZNKDWMBAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O2/c1-5-10-19-17(20-13-16(23)21(2)3)22(4)11-12-24-15-8-6-14(18)7-9-15/h5-9H,1,10-13H2,2-4H3,(H,19,20).
What are the key properties of 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 352.87 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111308410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).