1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide

C21H25IN4O — CID 111273086

IUPAC1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc2cccnc12)N(C)CCOc1ccccc1.I
InChIInChI=1S/C21H24N4O.HI/c1-22-21(25(2)14-15-26-19-11-4-3-5-12-19)24-16-18-9-6-8-17-10-7-13-23-20(17)18;/h3-13H,14-16H2,1-2H3,(H,22,24);1H
InChIKeyZXKJQYFPPMQHQQ-UHFFFAOYSA-N
MW476.36 g/mol
LogP3.94
Rot. Bonds6

About 1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide

1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide (PubChem CID 111273086) has the molecular formula C21H25IN4O and a molecular weight of 476.36 g/mol. Its IUPAC name is 1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
PubChem CID111273086
Molecular FormulaC21H25IN4O
Molecular Weight476.36 g/mol
Exact Mass476.11
IUPAC Name1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc2cccnc12)N(C)CCOc1ccccc1.I
InChIInChI=1S/C21H24N4O.HI/c1-22-21(25(2)14-15-26-19-11-4-3-5-12-19)24-16-18-9-6-8-17-10-7-13-23-20(17)18;/h3-13H,14-16H2,1-2H3,(H,22,24);1H
InChIKeyZXKJQYFPPMQHQQ-UHFFFAOYSA-N
XLogP3.94
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 53.94
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-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
3-[(2-imidazol-1-ylphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111274183
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111273217
1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111274047
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111276440
1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274208
3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274446
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine
CID 111274449
3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273548
1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine
CID 111274169

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide (CID 111273086) is 1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1cccc2cccnc12)N(C)CCOc1ccccc1.I.
What is the InChIKey of 1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The InChIKey is ZXKJQYFPPMQHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.HI/c1-22-21(25(2)14-15-26-19-11-4-3-5-12-19)24-16-18-9-6-8-17-10-7-13-23-20(17)18;/h3-13H,14-16H2,1-2H3,(H,22,24);1H.
What are the key properties of 1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111273086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).