1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine

C15H24BrN3O — CID 111293203

IUPAC1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CCOCC)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C15H24BrN3O/c1-4-17-15(18-10-11-20-5-2)19(3)12-13-6-8-14(16)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H,17,18)
InChIKeyWGYOVMMXCXDVSW-UHFFFAOYSA-N
MW342.28 g/mol
LogP2.88
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine

1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine (PubChem CID 111293203) has the molecular formula C15H24BrN3O and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
PubChem CID111293203
Molecular FormulaC15H24BrN3O
Molecular Weight342.28 g/mol
Exact Mass341.11
IUPAC Name1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CCOCC)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C15H24BrN3O/c1-4-17-15(18-10-11-20-5-2)19(3)12-13-6-8-14(16)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H,17,18)
InChIKeyWGYOVMMXCXDVSW-UHFFFAOYSA-N
XLogP2.88
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine
CID 111292945
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine
CID 111292777
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289151
methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate
CID 111293313
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111293672
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111293421
3-ethyl-2-(2-methoxyethyl)-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289253
1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111292778
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide
CID 111288072
1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 111275822
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111306903

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine (CID 111293203) is 1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine is CCN/C(=N\CCOCC)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine?
The InChIKey is WGYOVMMXCXDVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O/c1-4-17-15(18-10-11-20-5-2)19(3)12-13-6-8-14(16)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H,17,18).
What are the key properties of 1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine?
1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine has a molecular weight of 342.28 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine is sourced from PubChem (CID 111293203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).