1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

C19H28IN5O — CID 109402030

IUPAC1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1cccc(N(C)C)n1.I
InChIInChI=1S/C19H27N5O.HI/c1-15-8-10-17(11-9-15)25-13-12-21-19(20-2)22-14-16-6-5-7-18(23-16)24(3)4;/h5-11H,12-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyFXEQIXBEBGZAEK-UHFFFAOYSA-N
MW469.37 g/mol
LogP2.82
Rot. Bonds7

About 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 109402030) has the molecular formula C19H28IN5O and a molecular weight of 469.37 g/mol. Its IUPAC name is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID109402030
Molecular FormulaC19H28IN5O
Molecular Weight469.37 g/mol
Exact Mass469.13
IUPAC Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1cccc(N(C)C)n1.I
InChIInChI=1S/C19H27N5O.HI/c1-15-8-10-17(11-9-15)25-13-12-21-19(20-2)22-14-16-6-5-7-18(23-16)24(3)4;/h5-11H,12-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyFXEQIXBEBGZAEK-UHFFFAOYSA-N
XLogP2.82
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 52.82
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-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-pentylguanidine
CID 109401113
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 109401497
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 109404446
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590173
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111276440
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111418629
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 109404730
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 109402723
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111277052
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide
CID 109404080
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111774506
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 109403995

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 109402030) is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOc1ccc(C)cc1)NCc1cccc(N(C)C)n1.I.
What is the InChIKey of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is FXEQIXBEBGZAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.HI/c1-15-8-10-17(11-9-15)25-13-12-21-19(20-2)22-14-16-6-5-7-18(23-16)24(3)4;/h5-11H,12-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109402030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).