1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide

C19H24FIN4 — CID 111087412

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
SMILESCN(C)c1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1F.I
InChIInChI=1S/C19H23FN4.HI/c1-24(2)18-9-6-13(10-17(18)20)12-22-19(21)23-16-8-7-14-4-3-5-15(14)11-16;/h6-11H,3-5,12H2,1-2H3,(H3,21,22,23);1H
InChIKeyQALASCVUDDGYLJ-UHFFFAOYSA-N
MW454.33 g/mol
LogP3.93
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide (PubChem CID 111087412) has the molecular formula C19H24FIN4 and a molecular weight of 454.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
PubChem CID111087412
Molecular FormulaC19H24FIN4
Molecular Weight454.33 g/mol
Exact Mass454.10
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
SMILESCN(C)c1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1F.I
InChIInChI=1S/C19H23FN4.HI/c1-24(2)18-9-6-13(10-17(18)20)12-22-19(21)23-16-8-7-14-4-3-5-15(14)11-16;/h6-11H,3-5,12H2,1-2H3,(H3,21,22,23);1H
InChIKeyQALASCVUDDGYLJ-UHFFFAOYSA-N
XLogP3.93
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 53.93
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

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721522
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044144
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111087397
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052071
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071201
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066304
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3,5-dimethylphenyl)guanidine
CID 111071214
2-[(2,5-difluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111800997
1-(2,3-dihydro-1H-inden-5-yl)-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119118827
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine
CID 111071234

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide (CID 111087412) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide is CN(C)c1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1F.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide?
The InChIKey is QALASCVUDDGYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4.HI/c1-24(2)18-9-6-13(10-17(18)20)12-22-19(21)23-16-8-7-14-4-3-5-15(14)11-16;/h6-11H,3-5,12H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide has a molecular weight of 454.33 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111087412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).