1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C21H29IN4S — CID 111084462

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCN(Cc2cccs2)CC1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H28N4S.HI/c22-21(24-19-7-6-17-3-1-4-18(17)13-19)23-14-16-8-10-25(11-9-16)15-20-5-2-12-26-20;/h2,5-7,12-13,16H,1,3-4,8-11,14-15H2,(H3,22,23,24);1H
InChIKeyFFMKKTYPGDBYBA-UHFFFAOYSA-N
MW496.46 g/mol
LogP4.49
Rot. Bonds5

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

1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111084462) has the molecular formula C21H29IN4S and a molecular weight of 496.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111084462
Molecular FormulaC21H29IN4S
Molecular Weight496.46 g/mol
Exact Mass496.12
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCN(Cc2cccs2)CC1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H28N4S.HI/c22-21(24-19-7-6-17-3-1-4-18(17)13-19)23-14-16-8-10-25(11-9-16)15-20-5-2-12-26-20;/h2,5-7,12-13,16H,1,3-4,8-11,14-15H2,(H3,22,23,24);1H
InChIKeyFFMKKTYPGDBYBA-UHFFFAOYSA-N
XLogP4.49
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111086787
1-(2,3-dihydro-1H-inden-5-yl)-2-(oxan-4-ylmethyl)guanidine
CID 119118923
1-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111084415
1-(2,5-dimethoxyphenyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111084457
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111822516
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111721479
1-(2,3-dihydro-1H-inden-5-yl)-2-(oxan-2-ylmethyl)guanidine
CID 119120023
2-(2-cyclopropylethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111814632
1-propan-2-yl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084344
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-[(5-methyloxolan-2-yl)methyl]guanidine
CID 122098481
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033531

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111084462) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is I.N/C(=N\CC1CCN(Cc2cccs2)CC1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is FFMKKTYPGDBYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4S.HI/c22-21(24-19-7-6-17-3-1-4-18(17)13-19)23-14-16-8-10-25(11-9-16)15-20-5-2-12-26-20;/h2,5-7,12-13,16H,1,3-4,8-11,14-15H2,(H3,22,23,24);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 496.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111084462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).