2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C19H26IN5OS — CID 111525159

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCc1ncc(C)s1.I
InChIInChI=1S/C19H25N5OS.HI/c1-3-20-19(22-11-17-21-10-14(2)26-17)23-12-18(25)24-9-8-15-6-4-5-7-16(15)13-24;/h4-7,10H,3,8-9,11-13H2,1-2H3,(H2,20,22,23);1H
InChIKeyIEIUPXRVBCLWHG-UHFFFAOYSA-N
MW499.42 g/mol
LogP2.71
Rot. Bonds5

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111525159) has the molecular formula C19H26IN5OS and a molecular weight of 499.42 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111525159
Molecular FormulaC19H26IN5OS
Molecular Weight499.42 g/mol
Exact Mass499.09
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCc1ncc(C)s1.I
InChIInChI=1S/C19H25N5OS.HI/c1-3-20-19(22-11-17-21-10-14(2)26-17)23-12-18(25)24-9-8-15-6-4-5-7-16(15)13-24;/h4-7,10H,3,8-9,11-13H2,1-2H3,(H2,20,22,23);1H
InChIKeyIEIUPXRVBCLWHG-UHFFFAOYSA-N
XLogP2.71
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 52.71
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111524419
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111523937
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111523938
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine
CID 111595083
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850432
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111180855
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676329
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415278
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198573
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472467
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582515

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111525159) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCc1ncc(C)s1.I.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is IEIUPXRVBCLWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS.HI/c1-3-20-19(22-11-17-21-10-14(2)26-17)23-12-18(25)24-9-8-15-6-4-5-7-16(15)13-24;/h4-7,10H,3,8-9,11-13H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 499.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111525159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).