1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide

C20H32IN5O — CID 111650585

IUPAC1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccc2ccccc12)NCCN(C)CCCOC.I
InChIInChI=1S/C20H31N5O.HI/c1-4-21-20(23-12-14-25(2)13-7-15-26-3)24-16-19-18-9-6-5-8-17(18)10-11-22-19;/h5-6,8-11H,4,7,12-16H2,1-3H3,(H2,21,23,24);1H
InChIKeyMDRJHGKSUNGSJJ-UHFFFAOYSA-N
MW485.41 g/mol
LogP2.88
Rot. Bonds10

About 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide

1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111650585) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
PubChem CID111650585
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccc2ccccc12)NCCN(C)CCCOC.I
InChIInChI=1S/C20H31N5O.HI/c1-4-21-20(23-12-14-25(2)13-7-15-26-3)24-16-19-18-9-6-5-8-17(18)10-11-22-19;/h5-6,8-11H,4,7,12-16H2,1-3H3,(H2,21,23,24);1H
InChIKeyMDRJHGKSUNGSJJ-UHFFFAOYSA-N
XLogP2.88
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111651121
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651159
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111650654
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111651032
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111653188
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111977707
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652602
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651001
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111977708
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111651473
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651103
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111652052

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide (CID 111650585) is 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1nccc2ccccc12)NCCN(C)CCCOC.I.
What is the InChIKey of 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is MDRJHGKSUNGSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-4-21-20(23-12-14-25(2)13-7-15-26-3)24-16-19-18-9-6-5-8-17(18)10-11-22-19;/h5-6,8-11H,4,7,12-16H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?
1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111650585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).