1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide

C21H32IN5O2 — CID 111657741

IUPAC1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccc2ccccc12)NCC(C)(O)CN1CCOCC1.I
InChIInChI=1S/C21H31N5O2.HI/c1-3-22-20(25-15-21(2,27)16-26-10-12-28-13-11-26)24-14-19-18-7-5-4-6-17(18)8-9-23-19;/h4-9,27H,3,10-16H2,1-2H3,(H2,22,24,25);1H
InChIKeyXIOPNGPPZVBBRI-UHFFFAOYSA-N
MW513.42 g/mol
LogP1.99
Rot. Bonds7

About 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide (PubChem CID 111657741) has the molecular formula C21H32IN5O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
PubChem CID111657741
Molecular FormulaC21H32IN5O2
Molecular Weight513.42 g/mol
Exact Mass513.16
IUPAC Name1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccc2ccccc12)NCC(C)(O)CN1CCOCC1.I
InChIInChI=1S/C21H31N5O2.HI/c1-3-22-20(25-15-21(2,27)16-26-10-12-28-13-11-26)24-14-19-18-7-5-4-6-17(18)8-9-23-19;/h4-9,27H,3,10-16H2,1-2H3,(H2,22,24,25);1H
InChIKeyXIOPNGPPZVBBRI-UHFFFAOYSA-N
XLogP1.99
TPSA82.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111657929
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658458
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658983
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111987858
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111658049
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111657648
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111657933
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111658258
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658636
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111657724
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658095
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 111657528

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide (CID 111657741) is 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nccc2ccccc12)NCC(C)(O)CN1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?
The InChIKey is XIOPNGPPZVBBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.HI/c1-3-22-20(25-15-21(2,27)16-26-10-12-28-13-11-26)24-14-19-18-7-5-4-6-17(18)8-9-23-19;/h4-9,27H,3,10-16H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111657741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).