2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

C19H27BrN4O2 — CID 111592705

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C19H27BrN4O2/c1-6-21-18(23-10-13-9-14(20)7-8-15(13)25-5)24-12-17-22-11-16(26-17)19(2,3)4/h7-9,11H,6,10,12H2,1-5H3,(H2,21,23,24)
InChIKeyRCMXSUSBEQFUES-UHFFFAOYSA-N
MW423.36 g/mol
LogP4.00
Rot. Bonds6

About 2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (PubChem CID 111592705) has the molecular formula C19H27BrN4O2 and a molecular weight of 423.36 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
PubChem CID111592705
Molecular FormulaC19H27BrN4O2
Molecular Weight423.36 g/mol
Exact Mass422.13
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C19H27BrN4O2/c1-6-21-18(23-10-13-9-14(20)7-8-15(13)25-5)24-12-17-22-11-16(26-17)19(2,3)4/h7-9,11H,6,10,12H2,1-5H3,(H2,21,23,24)
InChIKeyRCMXSUSBEQFUES-UHFFFAOYSA-N
XLogP4.00
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine
CID 110965724
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111592356
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111592350
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111595633
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111595659
2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940871
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111594283
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111595518
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111594565
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111593690
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111595517
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111595799

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (CID 111592705) is 2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1cc(Br)ccc1OC)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The InChIKey is RCMXSUSBEQFUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4O2/c1-6-21-18(23-10-13-9-14(20)7-8-15(13)25-5)24-12-17-22-11-16(26-17)19(2,3)4/h7-9,11H,6,10,12H2,1-5H3,(H2,21,23,24).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine has a molecular weight of 423.36 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111592705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).