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

C16H21BrN4O2 — CID 109432241

IUPAC1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCOc1ccc(Br)cc1)NCc1nc(C)c(C)o1
InChIInChI=1S/C16H21BrN4O2/c1-11-12(2)23-15(21-11)10-20-16(18-3)19-8-9-22-14-6-4-13(17)5-7-14/h4-7H,8-10H2,1-3H3,(H2,18,19,20)
InChIKeyVSKUGLZTUFXOJK-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.80
Rot. Bonds6

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

1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (PubChem CID 109432241) has the molecular formula C16H21BrN4O2 and a molecular weight of 381.27 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
PubChem CID109432241
Molecular FormulaC16H21BrN4O2
Molecular Weight381.27 g/mol
Exact Mass380.08
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCOc1ccc(Br)cc1)NCc1nc(C)c(C)o1
InChIInChI=1S/C16H21BrN4O2/c1-11-12(2)23-15(21-11)10-20-16(18-3)19-8-9-22-14-6-4-13(17)5-7-14/h4-7H,8-10H2,1-3H3,(H2,18,19,20)
InChIKeyVSKUGLZTUFXOJK-UHFFFAOYSA-N
XLogP2.80
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 109428513
1-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431561
1-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431560
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109432293
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine
CID 109430757
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430767
1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429425
1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894661
1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111555136
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine
CID 109431199
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344983

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (CID 109432241) is 1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is C/N=C(/NCCOc1ccc(Br)cc1)NCc1nc(C)c(C)o1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is VSKUGLZTUFXOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2/c1-11-12(2)23-15(21-11)10-20-16(18-3)19-8-9-22-14-6-4-13(17)5-7-14/h4-7H,8-10H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 381.27 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 109432241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).