N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C20H30IN5OS — CID 111533382

IUPACN-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCc1ncc(CC)s1)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C20H29N5OS.HI/c1-4-18-14-24-19(27-18)11-13-23-20(21-5-2)22-12-10-16-6-8-17(9-7-16)25-15(3)26;/h6-9,14H,4-5,10-13H2,1-3H3,(H,25,26)(H2,21,22,23);1H
InChIKeyXPXMOUZVHYOTEP-UHFFFAOYSA-N
MW515.47 g/mol
LogP3.62
Rot. Bonds9

About N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111533382) has the molecular formula C20H30IN5OS and a molecular weight of 515.47 g/mol. Its IUPAC name is N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111533382
Molecular FormulaC20H30IN5OS
Molecular Weight515.47 g/mol
Exact Mass515.12
IUPAC NameN-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCc1ncc(CC)s1)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C20H29N5OS.HI/c1-4-18-14-24-19(27-18)11-13-23-20(21-5-2)22-12-10-16-6-8-17(9-7-16)25-15(3)26;/h6-9,14H,4-5,10-13H2,1-3H3,(H,25,26)(H2,21,22,23);1H
InChIKeyXPXMOUZVHYOTEP-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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

N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111533666
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111510580
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532777
methyl N-[4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111532347
N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 111227674
N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111533482
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111532000
N-[4-[2-[[ethylamino-(2-phenylethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111136364
N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111531497
N-ethyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111531806
N-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111688848
N-[4-[2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]phenyl]acetamide
CID 111171451

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111533382) is N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is CCN/C(=N\CCc1ncc(CC)s1)NCCc1ccc(NC(C)=O)cc1.I.
What is the InChIKey of N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is XPXMOUZVHYOTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS.HI/c1-4-18-14-24-19(27-18)11-13-23-20(21-5-2)22-12-10-16-6-8-17(9-7-16)25-15(3)26;/h6-9,14H,4-5,10-13H2,1-3H3,(H,25,26)(H2,21,22,23);1H.
What are the key properties of N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 515.47 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111533382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).