3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C22H34IN5OS — CID 111632263

IUPAC3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NCCc1cccc(C(=O)NC)c1)c1ccsc1.I
InChIInChI=1S/C22H33N5OS.HI/c1-5-27(6-2)20(19-11-13-29-16-19)15-26-22(24-4)25-12-10-17-8-7-9-18(14-17)21(28)23-3;/h7-9,11,13-14,16,20H,5-6,10,12,15H2,1-4H3,(H,23,28)(H2,24,25,26);1H
InChIKeyHTPUBEIQMBUERB-UHFFFAOYSA-N
MW543.52 g/mol
LogP3.52
Rot. Bonds10

About 3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111632263) has the molecular formula C22H34IN5OS and a molecular weight of 543.52 g/mol. Its IUPAC name is 3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111632263
Molecular FormulaC22H34IN5OS
Molecular Weight543.52 g/mol
Exact Mass543.15
IUPAC Name3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NCCc1cccc(C(=O)NC)c1)c1ccsc1.I
InChIInChI=1S/C22H33N5OS.HI/c1-5-27(6-2)20(19-11-13-29-16-19)15-26-22(24-4)25-12-10-17-8-7-9-18(14-17)21(28)23-3;/h7-9,11,13-14,16,20H,5-6,10,12,15H2,1-4H3,(H,23,28)(H2,24,25,26);1H
InChIKeyHTPUBEIQMBUERB-UHFFFAOYSA-N
XLogP3.52
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 53.52
H-Bond Donors ≤ 53
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

3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631631
3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631975
3-[2-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634579
3-[2-[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632247
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669666
methyl 2-methyl-3-[[N'-methyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]propanoate
CID 111631562
3-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634394
3-[[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111010782
3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668529
N-methyl-3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111940417
3-[2-[[N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633896

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111632263) is 3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN(CC)C(CN/C(=N\C)NCCc1cccc(C(=O)NC)c1)c1ccsc1.I.
What is the InChIKey of 3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is HTPUBEIQMBUERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS.HI/c1-5-27(6-2)20(19-11-13-29-16-19)15-26-22(24-4)25-12-10-17-8-7-9-18(14-17)21(28)23-3;/h7-9,11,13-14,16,20H,5-6,10,12,15H2,1-4H3,(H,23,28)(H2,24,25,26);1H.
What are the key properties of 3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 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'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111632263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).