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

C21H30N4O2S — CID 111704428

IUPAC2-[3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)NCC(C)c1ccsc1
InChIInChI=1S/C21H30N4O2S/c1-5-22-21(23-12-16(2)18-9-10-28-15-18)24-13-17-7-6-8-19(11-17)27-14-20(26)25(3)4/h6-11,15-16H,5,12-14H2,1-4H3,(H2,22,23,24)
InChIKeyCBVSMLXIRXJVNP-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.07
Rot. Bonds9

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

2-[3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 111704428) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID111704428
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name2-[3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)NCC(C)c1ccsc1
InChIInChI=1S/C21H30N4O2S/c1-5-22-21(23-12-16(2)18-9-10-28-15-18)24-13-17-7-6-8-19(11-17)27-14-20(26)25(3)4/h6-11,15-16H,5,12-14H2,1-4H3,(H2,22,23,24)
InChIKeyCBVSMLXIRXJVNP-UHFFFAOYSA-N
XLogP3.07
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.07
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'}

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Related Compounds

N-ethyl-3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111704127
2-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111678511
2-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110939058
2-[3-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111683195
2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111258144
2-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111877615
N-butan-2-yl-3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide
CID 111703289
2-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111761891
2-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111244028
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703527
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704892
2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111276838

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide (CID 111704428) is 2-[3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide is CCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)NCC(C)c1ccsc1.
What is the InChIKey of 2-[3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is CBVSMLXIRXJVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-5-22-21(23-12-16(2)18-9-10-28-15-18)24-13-17-7-6-8-19(11-17)27-14-20(26)25(3)4/h6-11,15-16H,5,12-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide?
2-[3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 402.56 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 111704428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).