1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

C19H28F3IN4 — CID 111822516

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCC1CCN(CC(F)(F)F)CC1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H27F3N4.HI/c20-19(21,22)13-26-10-7-14(8-11-26)6-9-24-18(23)25-17-5-4-15-2-1-3-16(15)12-17;/h4-5,12,14H,1-3,6-11,13H2,(H3,23,24,25);1H
InChIKeyLDLDIWMOPAJIES-UHFFFAOYSA-N
MW496.36 g/mol
LogP4.18
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111822516) has the molecular formula C19H28F3IN4 and a molecular weight of 496.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
PubChem CID111822516
Molecular FormulaC19H28F3IN4
Molecular Weight496.36 g/mol
Exact Mass496.13
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCC1CCN(CC(F)(F)F)CC1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H27F3N4.HI/c20-19(21,22)13-26-10-7-14(8-11-26)6-9-24-18(23)25-17-5-4-15-2-1-3-16(15)12-17;/h4-5,12,14H,1-3,6-11,13H2,(H3,23,24,25);1H
InChIKeyLDLDIWMOPAJIES-UHFFFAOYSA-N
XLogP4.18
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 54.18
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-(2-cyclopropylethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111814632
1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111822481
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111086787
2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111801942
1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084462
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057218
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111095009
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074690
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111040726
2-(2-cycloheptyloxyethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111812567
2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 119147795
2-(3-cyclohexyloxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111035501

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 111822516) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is I.N/C(=N\CCC1CCN(CC(F)(F)F)CC1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is LDLDIWMOPAJIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4.HI/c20-19(21,22)13-26-10-7-14(8-11-26)6-9-24-18(23)25-17-5-4-15-2-1-3-16(15)12-17;/h4-5,12,14H,1-3,6-11,13H2,(H3,23,24,25);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 496.36 g/mol, XLogP of 4.18, 5 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-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111822516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).