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

C21H26N6O — CID 111552644

IUPAC2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N(C)C)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C21H26N6O/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)
InChIKeyOXXYHSCXPJDNCP-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.06
Rot. Bonds7

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

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111552644) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111552644
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N(C)C)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C21H26N6O/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)
InChIKeyOXXYHSCXPJDNCP-UHFFFAOYSA-N
XLogP3.06
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.06
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'}

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Related Compounds

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552643
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552880
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553183
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-(dimethylamino)-3-pyridinyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429417
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-2-[(2-fluorophenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590163
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
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111980397
N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111552871

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?
The IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111552644) is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1cccnc1N(C)C)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is OXXYHSCXPJDNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/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).
What are the key properties of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 378.48 g/mol, XLogP of 3.06, 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 is sourced from PubChem (CID 111552644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).