1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide

C17H24BrIN4O — CID 111293360

IUPAC1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C17H23BrN4O.HI/c1-5-19-17(20-10-16-21-12(2)13(3)23-16)22(4)11-14-6-8-15(18)9-7-14;/h6-9H,5,10-11H2,1-4H3,(H,19,20);1H
InChIKeyYPLCUYVDHKPDQF-UHFFFAOYSA-N
MW507.21 g/mol
LogP4.27
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide

1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111293360) has the molecular formula C17H24BrIN4O and a molecular weight of 507.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111293360
Molecular FormulaC17H24BrIN4O
Molecular Weight507.21 g/mol
Exact Mass506.02
IUPAC Name1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C17H23BrN4O.HI/c1-5-19-17(20-10-16-21-12(2)13(3)23-16)22(4)11-14-6-8-15(18)9-7-14;/h6-9H,5,10-11H2,1-4H3,(H,19,20);1H
InChIKeyYPLCUYVDHKPDQF-UHFFFAOYSA-N
XLogP4.27
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.21
LogP ≤ 54.27
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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-[(4-ethylphenyl)methyl]-1-methylguanidine
CID 111283385
1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine
CID 111292777
3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine
CID 111289341
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111272016
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111275072
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109429918
1-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431560
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine
CID 111292945
1-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431561
1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
CID 111293203
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111288160
2,3-diethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288888

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111293360) is 1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)N(C)Cc1ccc(Br)cc1.I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is YPLCUYVDHKPDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O.HI/c1-5-19-17(20-10-16-21-12(2)13(3)23-16)22(4)11-14-6-8-15(18)9-7-14;/h6-9H,5,10-11H2,1-4H3,(H,19,20);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 507.21 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111293360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).