2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C21H27IN6O — CID 111552643

IUPAC2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N(C)C)NCc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C21H26N6O.HI/c1-4-22-21(24-13-17-11-8-12-23-19(17)27(2)3)25-14-18-15-28-20(26-18)16-9-6-5-7-10-16;/h5-12,15H,4,13-14H2,1-3H3,(H2,22,24,25);1H
InChIKeyGWYVWHSJOSQZDE-UHFFFAOYSA-N
MW506.39 g/mol
LogP3.68
Rot. Bonds7

About 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111552643) has the molecular formula C21H27IN6O and a molecular weight of 506.39 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111552643
Molecular FormulaC21H27IN6O
Molecular Weight506.39 g/mol
Exact Mass506.13
IUPAC Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N(C)C)NCc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C21H26N6O.HI/c1-4-22-21(24-13-17-11-8-12-23-19(17)27(2)3)25-14-18-15-28-20(26-18)16-9-6-5-7-10-16;/h5-12,15H,4,13-14H2,1-3H3,(H2,22,24,25);1H
InChIKeyGWYVWHSJOSQZDE-UHFFFAOYSA-N
XLogP3.68
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552644
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552880
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111553744
2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980572
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553182
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111590934
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553183
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429417
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590163
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603014
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948137

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111552643) is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1N(C)C)NCc1coc(-c2ccccc2)n1.I.
What is the InChIKey of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is GWYVWHSJOSQZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.HI/c1-4-22-21(24-13-17-11-8-12-23-19(17)27(2)3)25-14-18-15-28-20(26-18)16-9-6-5-7-10-16;/h5-12,15H,4,13-14H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111552643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).