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

C25H34IN5O — CID 111552880

IUPAC2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN(CC)CC)NCc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C25H33N5O.HI/c1-4-26-25(27-16-21-14-10-11-15-22(21)18-30(5-2)6-3)28-17-23-19-31-24(29-23)20-12-8-7-9-13-20;/h7-15,19H,4-6,16-18H2,1-3H3,(H2,26,27,28);1H
InChIKeyJMSGYXHMEHZJAK-UHFFFAOYSA-N
MW547.49 g/mol
LogP5.06
Rot. Bonds10

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

2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111552880) has the molecular formula C25H34IN5O and a molecular weight of 547.49 g/mol. Its IUPAC name is 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111552880
Molecular FormulaC25H34IN5O
Molecular Weight547.49 g/mol
Exact Mass547.18
IUPAC Name2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN(CC)CC)NCc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C25H33N5O.HI/c1-4-26-25(27-16-21-14-10-11-15-22(21)18-30(5-2)6-3)28-17-23-19-31-24(29-23)20-12-8-7-9-13-20;/h7-15,19H,4-6,16-18H2,1-3H3,(H2,26,27,28);1H
InChIKeyJMSGYXHMEHZJAK-UHFFFAOYSA-N
XLogP5.06
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.49
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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;hydroiodide
CID 111552643
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552644
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-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111554026
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
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590163
2-[(3-bromophenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552541
N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111552871
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590728

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111552880) is 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN(CC)CC)NCc1coc(-c2ccccc2)n1.I.
What is the InChIKey of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is JMSGYXHMEHZJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O.HI/c1-4-26-25(27-16-21-14-10-11-15-22(21)18-30(5-2)6-3)28-17-23-19-31-24(29-23)20-12-8-7-9-13-20;/h7-15,19H,4-6,16-18H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 547.49 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111552880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).