1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C21H28IN5O — CID 111049317

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCC1CN(c2ccc(C/N=C(\N)Nc3ccc4c(c3)CCC4)cn2)CCO1.I
InChIInChI=1S/C21H27N5O.HI/c1-15-14-26(9-10-27-15)20-8-5-16(12-23-20)13-24-21(22)25-19-7-6-17-3-2-4-18(17)11-19;/h5-8,11-12,15H,2-4,9-10,13-14H2,1H3,(H3,22,24,25);1H
InChIKeyRQNVDDKKOGHEMG-UHFFFAOYSA-N
MW493.39 g/mol
LogP3.34
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111049317) has the molecular formula C21H28IN5O and a molecular weight of 493.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111049317
Molecular FormulaC21H28IN5O
Molecular Weight493.39 g/mol
Exact Mass493.13
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCC1CN(c2ccc(C/N=C(\N)Nc3ccc4c(c3)CCC4)cn2)CCO1.I
InChIInChI=1S/C21H27N5O.HI/c1-15-14-26(9-10-27-15)20-8-5-16(12-23-20)13-24-21(22)25-19-7-6-17-3-2-4-18(17)11-19;/h5-8,11-12,15H,2-4,9-10,13-14H2,1H3,(H3,22,24,25);1H
InChIKeyRQNVDDKKOGHEMG-UHFFFAOYSA-N
XLogP3.34
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111049280
1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111048775
2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111049255
1-(3,5-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111049272
2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine
CID 111598422
2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111049301
2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111049273
1-(2,3-dihydro-1H-inden-5-yl)-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119118827
2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111049342
2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-octylguanidine
CID 111049276
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 110915666
N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118397

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111049317) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CC1CN(c2ccc(C/N=C(\N)Nc3ccc4c(c3)CCC4)cn2)CCO1.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is RQNVDDKKOGHEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.HI/c1-15-14-26(9-10-27-15)20-8-5-16(12-23-20)13-24-21(22)25-19-7-6-17-3-2-4-18(17)11-19;/h5-8,11-12,15H,2-4,9-10,13-14H2,1H3,(H3,22,24,25);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 493.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111049317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).