1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide

C20H25IN4O — CID 109429588

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc2ccccc2c1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C20H24N4O.HI/c1-14-15(2)25-19(24-14)13-23-20(21-3)22-11-10-16-8-9-17-6-4-5-7-18(17)12-16;/h4-9,12H,10-11,13H2,1-3H3,(H2,21,22,23);1H
InChIKeyTXLGGDLXLSAQKT-UHFFFAOYSA-N
MW464.35 g/mol
LogP3.97
Rot. Bonds5

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide (PubChem CID 109429588) has the molecular formula C20H25IN4O and a molecular weight of 464.35 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
PubChem CID109429588
Molecular FormulaC20H25IN4O
Molecular Weight464.35 g/mol
Exact Mass464.11
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc2ccccc2c1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C20H24N4O.HI/c1-14-15(2)25-19(24-14)13-23-20(21-3)22-11-10-16-8-9-17-6-4-5-7-18(17)12-16;/h4-9,12H,10-11,13H2,1-3H3,(H2,21,22,23);1H
InChIKeyTXLGGDLXLSAQKT-UHFFFAOYSA-N
XLogP3.97
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 53.97
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]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine
CID 109431199
2-methyl-1-(2-naphthalen-2-ylethyl)-3-propylguanidine;hydroiodide
CID 111226611
2-methyl-1-(2-naphthalen-2-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951328
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide
CID 111233712
1-[(4-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111130813
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636685
2-methyl-1-(2-naphthalen-2-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951329
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109431136
N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109430166
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 109430781
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111213382

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide (CID 109429588) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCc1ccc2ccccc2c1)NCc1nc(C)c(C)o1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is TXLGGDLXLSAQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.HI/c1-14-15(2)25-19(24-14)13-23-20(21-3)22-11-10-16-8-9-17-6-4-5-7-18(17)12-16;/h4-9,12H,10-11,13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 464.35 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109429588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).