1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C17H30IN5OS — CID 111146502

IUPAC1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCc1csc(CC)n1.I
InChIInChI=1S/C17H29N5OS.HI/c1-3-15-21-14(13-24-15)8-10-20-17(18-4-2)19-9-6-12-22-11-5-7-16(22)23;/h13H,3-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyBOPBCLWOZIFJEA-UHFFFAOYSA-N
MW479.43 g/mol
LogP2.43
Rot. Bonds9

About 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111146502) has the molecular formula C17H30IN5OS and a molecular weight of 479.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111146502
Molecular FormulaC17H30IN5OS
Molecular Weight479.43 g/mol
Exact Mass479.12
IUPAC Name1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCc1csc(CC)n1.I
InChIInChI=1S/C17H29N5OS.HI/c1-3-15-21-14(13-24-15)8-10-20-17(18-4-2)19-9-6-12-22-11-5-7-16(22)23;/h13H,3-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyBOPBCLWOZIFJEA-UHFFFAOYSA-N
XLogP2.43
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111348216
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187932
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348723
1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111148042
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147042
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147483
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146996
1-ethyl-3-(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 110978181
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146272
N-tert-butyl-2-[[ethylamino-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111383925
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147172

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111146502) is 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)NCCc1csc(CC)n1.I.
What is the InChIKey of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is BOPBCLWOZIFJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5OS.HI/c1-3-15-21-14(13-24-15)8-10-20-17(18-4-2)19-9-6-12-22-11-5-7-16(22)23;/h13H,3-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 479.43 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111146502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).