2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

C21H34N4O2S — CID 111142855

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCc2ccccc2C1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H34N4O2S/c1-4-22-21(24-19-10-12-28(26,27)15-19)23-13-20(16(2)3)25-11-9-17-7-5-6-8-18(17)14-25/h5-8,16,19-20H,4,9-15H2,1-3H3,(H2,22,23,24)
InChIKeyVAXCIIHEVGQQCS-UHFFFAOYSA-N
MW406.60 g/mol
LogP1.81
Rot. Bonds6

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (PubChem CID 111142855) has the molecular formula C21H34N4O2S and a molecular weight of 406.60 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
PubChem CID111142855
Molecular FormulaC21H34N4O2S
Molecular Weight406.60 g/mol
Exact Mass406.24
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCc2ccccc2C1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H34N4O2S/c1-4-22-21(24-19-10-12-28(26,27)15-19)23-13-20(16(2)3)25-11-9-17-7-5-6-8-18(17)14-25/h5-8,16,19-20H,4,9-15H2,1-3H3,(H2,22,23,24)
InChIKeyVAXCIIHEVGQQCS-UHFFFAOYSA-N
XLogP1.81
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 51.81
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'}

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Related Compounds

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine
CID 110927619
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111140776
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143099
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317007
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111142968
2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111499216
4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962830
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111142324
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111755216
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111142768
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenoxy)propyl]guanidine
CID 111787951

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (CID 111142855) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is CCN/C(=N\CC(C(C)C)N1CCc2ccccc2C1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The InChIKey is VAXCIIHEVGQQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S/c1-4-22-21(24-19-10-12-28(26,27)15-19)23-13-20(16(2)3)25-11-9-17-7-5-6-8-18(17)14-25/h5-8,16,19-20H,4,9-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine has a molecular weight of 406.60 g/mol, XLogP of 1.81, 6 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)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is sourced from PubChem (CID 111142855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).