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

C23H33IN4O3 — CID 111276838

IUPAC2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C23H32N4O3.HI/c1-5-24-23(25-13-14-29-20-11-9-18(2)10-12-20)26-16-19-7-6-8-21(15-19)30-17-22(28)27(3)4;/h6-12,15H,5,13-14,16-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyWMEAHWZDCFWFGS-UHFFFAOYSA-N
MW540.45 g/mol
LogP3.21
Rot. Bonds10

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

2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111276838) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
PubChem CID111276838
Molecular FormulaC23H33IN4O3
Molecular Weight540.45 g/mol
Exact Mass540.16
IUPAC Name2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C23H32N4O3.HI/c1-5-24-23(25-13-14-29-20-11-9-18(2)10-12-20)26-16-19-7-6-8-21(15-19)30-17-22(28)27(3)4;/h6-12,15H,5,13-14,16-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyWMEAHWZDCFWFGS-UHFFFAOYSA-N
XLogP3.21
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 53.21
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-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111764811
2-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111244028
2-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110939058
2-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111877615
2-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111678511
2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111258144
2-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763224
2-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109432520
2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111903108
2-[3-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111683195
2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895789
2-[3-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111274915

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (CID 111276838) is 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)NCCOc1ccc(C)cc1.I.
What is the InChIKey of 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is WMEAHWZDCFWFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-5-24-23(25-13-14-29-20-11-9-18(2)10-12-20)26-16-19-7-6-8-21(15-19)30-17-22(28)27(3)4;/h6-12,15H,5,13-14,16-17H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111276838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).