3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C24H37N5OS — CID 111669666

IUPAC3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CC(c1ccsc1)N(CC)CC)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C24H37N5OS/c1-6-25-24(27-17-22(29(7-2)8-3)21-13-15-31-18-21)26-14-12-19-10-9-11-20(16-19)23(30)28(4)5/h9-11,13,15-16,18,22H,6-8,12,14,17H2,1-5H3,(H2,25,26,27)
InChIKeyZHEUGLBIXKAZNU-UHFFFAOYSA-N
MW443.66 g/mol
LogP3.63
Rot. Bonds11

About 3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111669666) has the molecular formula C24H37N5OS and a molecular weight of 443.66 g/mol. Its IUPAC name is 3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111669666
Molecular FormulaC24H37N5OS
Molecular Weight443.66 g/mol
Exact Mass443.27
IUPAC Name3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CC(c1ccsc1)N(CC)CC)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C24H37N5OS/c1-6-25-24(27-17-22(29(7-2)8-3)21-13-15-31-18-21)26-14-12-19-10-9-11-20(16-19)23(30)28(4)5/h9-11,13,15-16,18,22H,6-8,12,14,17H2,1-5H3,(H2,25,26,27)
InChIKeyZHEUGLBIXKAZNU-UHFFFAOYSA-N
XLogP3.63
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 53.63
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

3-[2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669098
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632263
2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474791
3-[2-[[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111987587
3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111987599
3-[2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670420
3-[2-[[N'-[2-(diethylamino)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634011
3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669019
3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669677
3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670274
3-[2-[[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667897

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111669666) is 3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\CC(c1ccsc1)N(CC)CC)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is ZHEUGLBIXKAZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5OS/c1-6-25-24(27-17-22(29(7-2)8-3)21-13-15-31-18-21)26-14-12-19-10-9-11-20(16-19)23(30)28(4)5/h9-11,13,15-16,18,22H,6-8,12,14,17H2,1-5H3,(H2,25,26,27).
What are the key properties of 3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 443.66 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111669666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).