1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C18H26F3IN4O — CID 109474626

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCC(=O)N1CCc2ccccc2C1)NCCC(F)(F)F.I
InChIInChI=1S/C18H25F3N4O.HI/c1-22-17(24-11-9-18(19,20)21)23-10-4-7-16(26)25-12-8-14-5-2-3-6-15(14)13-25;/h2-3,5-6H,4,7-13H2,1H3,(H2,22,23,24);1H
InChIKeyLGJLDWNMLZAHCL-UHFFFAOYSA-N
MW498.33 g/mol
LogP3.09
Rot. Bonds6

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474626) has the molecular formula C18H26F3IN4O and a molecular weight of 498.33 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474626
Molecular FormulaC18H26F3IN4O
Molecular Weight498.33 g/mol
Exact Mass498.11
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCC(=O)N1CCc2ccccc2C1)NCCC(F)(F)F.I
InChIInChI=1S/C18H25F3N4O.HI/c1-22-17(24-11-9-18(19,20)21)23-10-4-7-16(26)25-12-8-14-5-2-3-6-15(14)13-25;/h2-3,5-6H,4,7-13H2,1H3,(H2,22,23,24);1H
InChIKeyLGJLDWNMLZAHCL-UHFFFAOYSA-N
XLogP3.09
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472465
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111828287
1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473191
1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
CID 111830546
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472467
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111831958
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199367
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111831845
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111558720
tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885813
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472462
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine
CID 111829939

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474626) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCCC(=O)N1CCc2ccccc2C1)NCCC(F)(F)F.I.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is LGJLDWNMLZAHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O.HI/c1-22-17(24-11-9-18(19,20)21)23-10-4-7-16(26)25-12-8-14-5-2-3-6-15(14)13-25;/h2-3,5-6H,4,7-13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 498.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).