2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide

C21H25IN4O — CID 111276440

IUPAC2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1cccc2cccnc12.I
InChIInChI=1S/C21H24N4O.HI/c1-16-8-10-19(11-9-16)26-14-13-24-21(22-2)25-15-18-6-3-5-17-7-4-12-23-20(17)18;/h3-12H,13-15H2,1-2H3,(H2,22,24,25);1H
InChIKeyIISPCXHNYYTZEB-UHFFFAOYSA-N
MW476.36 g/mol
LogP3.91
Rot. Bonds6

About 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide (PubChem CID 111276440) has the molecular formula C21H25IN4O and a molecular weight of 476.36 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
PubChem CID111276440
Molecular FormulaC21H25IN4O
Molecular Weight476.36 g/mol
Exact Mass476.11
IUPAC Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1cccc2cccnc12.I
InChIInChI=1S/C21H24N4O.HI/c1-16-8-10-19(11-9-16)26-14-13-24-21(22-2)25-15-18-6-3-5-17-7-4-12-23-20(17)18;/h3-12H,13-15H2,1-2H3,(H2,22,24,25);1H
InChIKeyIISPCXHNYYTZEB-UHFFFAOYSA-N
XLogP3.91
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-[(4-methylphenyl)methyl]-3-(quinolin-8-ylmethyl)guanidine
CID 111243449
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276882
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276883
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111401842
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111937918
1-amino-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 116510984
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111692539
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109402030
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276660
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111718709
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111590510
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004610

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide (CID 111276440) is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCOc1ccc(C)cc1)NCc1cccc2cccnc12.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The InChIKey is IISPCXHNYYTZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.HI/c1-16-8-10-19(11-9-16)26-14-13-24-21(22-2)25-15-18-6-3-5-17-7-4-12-23-20(17)18;/h3-12H,13-15H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111276440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).