2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H33IN4O2 — CID 111365092

IUPAC2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCCOc1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C19H32N4O2.HI/c1-7-20-18(22-14-17(24)23(5)6)21-12-13-25-16-10-8-15(9-11-16)19(2,3)4;/h8-11H,7,12-14H2,1-6H3,(H2,20,21,22);1H
InChIKeyWRRDYKHHKMVEDL-UHFFFAOYSA-N
MW476.40 g/mol
LogP2.62
Rot. Bonds7

About 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111365092) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111365092
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC Name2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCCOc1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C19H32N4O2.HI/c1-7-20-18(22-14-17(24)23(5)6)21-12-13-25-16-10-8-15(9-11-16)19(2,3)4;/h8-11H,7,12-14H2,1-6H3,(H2,20,21,22);1H
InChIKeyWRRDYKHHKMVEDL-UHFFFAOYSA-N
XLogP2.62
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[ethylamino-[2-[3-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365563
2-[[(2-methoxyethylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111537621
2-[[ethylamino-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111839083
2-[[(3-ethoxypropylamino)-(3-phenoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363796
N-tert-butyl-2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]acetamide
CID 111383321
N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111006148
2-[[[2-(2,3-dichlorophenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364309
2-[[(butan-2-ylamino)-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111545161
2-[[ethylamino-[3-(2-methylphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111785987
2-[[ethylamino-[[2-(4-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364028
N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111861381
2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906990

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111365092) is 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)C)NCCOc1ccc(C(C)(C)C)cc1.I.
What is the InChIKey of 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is WRRDYKHHKMVEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-7-20-18(22-14-17(24)23(5)6)21-12-13-25-16-10-8-15(9-11-16)19(2,3)4;/h8-11H,7,12-14H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111365092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).