3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C19H27IN4O — CID 109382737

IUPAC3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccc2ccccc12)N(C)CC1CCOC1.I
InChIInChI=1S/C19H26N4O.HI/c1-3-20-19(23(2)13-15-9-11-24-14-15)22-12-18-17-7-5-4-6-16(17)8-10-21-18;/h4-8,10,15H,3,9,11-14H2,1-2H3,(H,20,22);1H
InChIKeyUFOFDZKDNJKNTD-UHFFFAOYSA-N
MW454.36 g/mol
LogP3.29
Rot. Bonds5

About 3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109382737) has the molecular formula C19H27IN4O and a molecular weight of 454.36 g/mol. Its IUPAC name is 3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109382737
Molecular FormulaC19H27IN4O
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC Name3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccc2ccccc12)N(C)CC1CCOC1.I
InChIInChI=1S/C19H26N4O.HI/c1-3-20-19(23(2)13-15-9-11-24-14-15)22-12-18-17-7-5-4-6-16(17)8-10-21-18;/h4-8,10,15H,3,9,11-14H2,1-2H3,(H,20,22);1H
InChIKeyUFOFDZKDNJKNTD-UHFFFAOYSA-N
XLogP3.29
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
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

3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382738
2-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382124
3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385708
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381930
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 109386231
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381910
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 109384410
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993
3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386804
N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009600
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383402

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109382737) is 3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nccc2ccccc12)N(C)CC1CCOC1.I.
What is the InChIKey of 3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is UFOFDZKDNJKNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.HI/c1-3-20-19(23(2)13-15-9-11-24-14-15)22-12-18-17-7-5-4-6-16(17)8-10-21-18;/h4-8,10,15H,3,9,11-14H2,1-2H3,(H,20,22);1H.
What are the key properties of 3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109382737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).