2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

C16H23IN4O — CID 110952217

IUPAC2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C16H22N4O.HI/c1-4-17-16(18-10-14-8-6-5-7-9-14)19-11-15-20-12(2)13(3)21-15;/h5-9H,4,10-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyCLCNWZMYZMCJFM-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.16
Rot. Bonds5

About 2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 110952217) has the molecular formula C16H23IN4O and a molecular weight of 414.29 g/mol. Its IUPAC name is 2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID110952217
Molecular FormulaC16H23IN4O
Molecular Weight414.29 g/mol
Exact Mass414.09
IUPAC Name2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C16H22N4O.HI/c1-4-17-16(18-10-14-8-6-5-7-9-14)19-11-15-20-12(2)13(3)21-15;/h5-9H,4,10-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyCLCNWZMYZMCJFM-UHFFFAOYSA-N
XLogP3.16
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 109429796
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109429918
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109432498
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431053
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 109429887
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109428682
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 109431461
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 109429867
4-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873107
2-[[N'-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111366149
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
CID 109429968
N-[4-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 109430013

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 110952217) is 2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1)NCc1nc(C)c(C)o1.I.
What is the InChIKey of 2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is CLCNWZMYZMCJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.HI/c1-4-17-16(18-10-14-8-6-5-7-9-14)19-11-15-20-12(2)13(3)21-15;/h5-9H,4,10-11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 414.29 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110952217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).