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

C21H27IN4O — CID 119158032

IUPAC3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethyl-1-(naphthalen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)noc1C)N(C)Cc1ccc2ccccc2c1.I
InChIInChI=1S/C21H26N4O.HI/c1-15-20(16(2)26-24-15)11-12-23-21(22-3)25(4)14-17-9-10-18-7-5-6-8-19(18)13-17;/h5-10,13H,11-12,14H2,1-4H3,(H,22,23);1H
InChIKeyPVNWOBAQMCKUSU-UHFFFAOYSA-N
MW478.38 g/mol
LogP4.31
Rot. Bonds5

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

3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethyl-1-(naphthalen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 119158032) has the molecular formula C21H27IN4O and a molecular weight of 478.38 g/mol. Its IUPAC name is 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethyl-1-(naphthalen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethyl-1-(naphthalen-2-ylmethyl)guanidine;hydroiodide
PubChem CID119158032
Molecular FormulaC21H27IN4O
Molecular Weight478.38 g/mol
Exact Mass478.12
IUPAC Name3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethyl-1-(naphthalen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)noc1C)N(C)Cc1ccc2ccccc2c1.I
InChIInChI=1S/C21H26N4O.HI/c1-15-20(16(2)26-24-15)11-12-23-21(22-3)25(4)14-17-9-10-18-7-5-6-8-19(18)13-17;/h5-10,13H,11-12,14H2,1-4H3,(H,22,23);1H
InChIKeyPVNWOBAQMCKUSU-UHFFFAOYSA-N
XLogP4.31
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 54.31
H-Bond Donors ≤ 51
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-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 75512763
3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421395
2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine
CID 111806680
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111285722
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111307247
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111275128
1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-(naphthalen-2-ylmethyl)guanidine
CID 119139706
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111306230
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763696
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111306058
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766693

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethyl-1-(naphthalen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethyl-1-(naphthalen-2-ylmethyl)guanidine;hydroiodide (CID 119158032) is 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethyl-1-(naphthalen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethyl-1-(naphthalen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethyl-1-(naphthalen-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCc1c(C)noc1C)N(C)Cc1ccc2ccccc2c1.I.
What is the InChIKey of 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethyl-1-(naphthalen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PVNWOBAQMCKUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.HI/c1-15-20(16(2)26-24-15)11-12-23-21(22-3)25(4)14-17-9-10-18-7-5-6-8-19(18)13-17;/h5-10,13H,11-12,14H2,1-4H3,(H,22,23);1H.
What are the key properties of 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethyl-1-(naphthalen-2-ylmethyl)guanidine;hydroiodide?
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethyl-1-(naphthalen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethyl-1-(naphthalen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119158032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).