1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C21H28FIN4 — CID 111230424

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1)NCCN1CCc2ccccc2C1.I
InChIInChI=1S/C21H27FN4.HI/c1-23-21(24-12-10-17-6-8-20(22)9-7-17)25-13-15-26-14-11-18-4-2-3-5-19(18)16-26;/h2-9H,10-16H2,1H3,(H2,23,24,25);1H
InChIKeyYNRLIQJPYXZVQO-UHFFFAOYSA-N
MW482.39 g/mol
LogP3.21
Rot. Bonds6

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111230424) has the molecular formula C21H28FIN4 and a molecular weight of 482.39 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111230424
Molecular FormulaC21H28FIN4
Molecular Weight482.39 g/mol
Exact Mass482.13
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1)NCCN1CCc2ccccc2C1.I
InChIInChI=1S/C21H27FN4.HI/c1-23-21(24-12-10-17-6-8-20(22)9-7-17)25-13-15-26-14-11-18-4-2-3-5-19(18)16-26;/h2-9H,10-16H2,1H3,(H2,23,24,25);1H
InChIKeyYNRLIQJPYXZVQO-UHFFFAOYSA-N
XLogP3.21
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863781
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194019
3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634112
1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110964688
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896338
1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 111869718
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136347
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111230461
1-[3-(azepan-1-yl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111228860
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111229104
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111395497
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933363

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111230424) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccc(F)cc1)NCCN1CCc2ccccc2C1.I.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is YNRLIQJPYXZVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4.HI/c1-23-21(24-12-10-17-6-8-20(22)9-7-17)25-13-15-26-14-11-18-4-2-3-5-19(18)16-26;/h2-9H,10-16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 482.39 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111230424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).