1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide

C22H27IN4O2 — CID 111296056

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1nccc2ccccc12)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C22H26N4O2.HI/c1-23-22(25-14-20-19-8-6-5-7-16(19)11-12-24-20)26(2)15-17-9-10-18(27-3)13-21(17)28-4;/h5-13H,14-15H2,1-4H3,(H,23,25);1H
InChIKeyUKQBHCSWQWFCHJ-UHFFFAOYSA-N
MW506.39 g/mol
LogP4.08
Rot. Bonds6

About 1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide (PubChem CID 111296056) has the molecular formula C22H27IN4O2 and a molecular weight of 506.39 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide
PubChem CID111296056
Molecular FormulaC22H27IN4O2
Molecular Weight506.39 g/mol
Exact Mass506.12
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1nccc2ccccc12)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C22H26N4O2.HI/c1-23-22(25-14-20-19-8-6-5-7-16(19)11-12-24-20)26(2)15-17-9-10-18(27-3)13-21(17)28-4;/h5-13H,14-15H2,1-4H3,(H,23,25);1H
InChIKeyUKQBHCSWQWFCHJ-UHFFFAOYSA-N
XLogP4.08
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
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-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111297182
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297032
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111296736
1-[(2,4-dimethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111296037
1-[(2,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111296873
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111297137
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297320
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-dimethylguanidine
CID 111297321
2-[3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984246
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111296258
1-[(2,4-dimethoxyphenyl)methyl]-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine;hydroiodide
CID 111296428

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide (CID 111296056) is 1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1nccc2ccccc12)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
The InChIKey is UKQBHCSWQWFCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.HI/c1-23-22(25-14-20-19-8-6-5-7-16(19)11-12-24-20)26(2)15-17-9-10-18(27-3)13-21(17)28-4;/h5-13H,14-15H2,1-4H3,(H,23,25);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111296056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).