3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C20H30IN5OS — CID 111633192

IUPAC3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1csc(CC)n1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C20H29N5OS.HI/c1-4-18-25-17(14-27-18)10-12-24-20(22-5-2)23-11-9-15-7-6-8-16(13-15)19(26)21-3;/h6-8,13-14H,4-5,9-12H2,1-3H3,(H,21,26)(H2,22,23,24);1H
InChIKeyVTEMCXQPBZUKAL-UHFFFAOYSA-N
MW515.47 g/mol
LogP3.02
Rot. Bonds9

About 3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111633192) has the molecular formula C20H30IN5OS and a molecular weight of 515.47 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111633192
Molecular FormulaC20H30IN5OS
Molecular Weight515.47 g/mol
Exact Mass515.12
IUPAC Name3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1csc(CC)n1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C20H29N5OS.HI/c1-4-18-25-17(14-27-18)10-12-24-20(22-5-2)23-11-9-15-7-6-8-16(13-15)19(26)21-3;/h6-8,13-14H,4-5,9-12H2,1-3H3,(H,21,26)(H2,22,23,24);1H
InChIKeyVTEMCXQPBZUKAL-UHFFFAOYSA-N
XLogP3.02
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 53.02
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-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633896
3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634512
3-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987974
3-[2-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632089
3-[2-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632567
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111214141
3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633933
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111832901
3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632353
1-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111588591
3-[2-[[N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633811
3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632801

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111633192) is 3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\CCc1csc(CC)n1)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is VTEMCXQPBZUKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS.HI/c1-4-18-25-17(14-27-18)10-12-24-20(22-5-2)23-11-9-15-7-6-8-16(13-15)19(26)21-3;/h6-8,13-14H,4-5,9-12H2,1-3H3,(H,21,26)(H2,22,23,24);1H.
What are the key properties of 3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 515.47 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111633192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).