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

C19H27IN4O2S — CID 111258144

IUPAC2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)NCc1cccs1.I
InChIInChI=1S/C19H26N4O2S.HI/c1-4-20-19(22-13-17-9-6-10-26-17)21-12-15-7-5-8-16(11-15)25-14-18(24)23(2)3;/h5-11H,4,12-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyAECKPMANQQVWRP-UHFFFAOYSA-N
MW502.42 g/mol
LogP3.09
Rot. Bonds8

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

2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111258144) has the molecular formula C19H27IN4O2S and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
PubChem CID111258144
Molecular FormulaC19H27IN4O2S
Molecular Weight502.42 g/mol
Exact Mass502.09
IUPAC Name2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)NCc1cccs1.I
InChIInChI=1S/C19H26N4O2S.HI/c1-4-20-19(22-13-17-9-6-10-26-17)21-12-15-7-5-8-16(11-15)25-14-18(24)23(2)3;/h5-11H,4,12-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyAECKPMANQQVWRP-UHFFFAOYSA-N
XLogP3.09
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111244028
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257833
2-[[N'-[(3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111251060
2-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111877615
1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259687
2-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109432520
2-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766432
2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111903108
2-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110939058
2-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111553589
2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111276838
2-[3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111704428

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (CID 111258144) is 2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)NCc1cccs1.I.
What is the InChIKey of 2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is AECKPMANQQVWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.HI/c1-4-20-19(22-13-17-9-6-10-26-17)21-12-15-7-5-8-16(11-15)25-14-18(24)23(2)3;/h5-11H,4,12-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?
2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 502.42 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111258144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).