1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine

C17H28BrN3O2 — CID 111945189

IUPAC1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCCOCC)NCCOc1ccc(Br)cc1
InChIInChI=1S/C17H28BrN3O2/c1-3-19-17(20-11-5-6-13-22-4-2)21-12-14-23-16-9-7-15(18)8-10-16/h7-10H,3-6,11-14H2,1-2H3,(H2,19,20,21)
InChIKeyRGGCFSZZXSODAH-UHFFFAOYSA-N
MW386.33 g/mol
LogP3.20
Rot. Bonds11

About 1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine

1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine (PubChem CID 111945189) has the molecular formula C17H28BrN3O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
PubChem CID111945189
Molecular FormulaC17H28BrN3O2
Molecular Weight386.33 g/mol
Exact Mass385.14
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCCOCC)NCCOc1ccc(Br)cc1
InChIInChI=1S/C17H28BrN3O2/c1-3-19-17(20-11-5-6-13-22-4-2)21-12-14-23-16-9-7-15(18)8-10-16/h7-10H,3-6,11-14H2,1-2H3,(H2,19,20,21)
InChIKeyRGGCFSZZXSODAH-UHFFFAOYSA-N
XLogP3.20
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005039
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110974665
2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine
CID 110930173
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472375
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644664
1-[2-(3-chlorophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111944851
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111944767
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648126
1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894661
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111604367
2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111945973

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine (CID 111945189) is 1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine is CCN/C(=N\CCCCOCC)NCCOc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine?
The InChIKey is RGGCFSZZXSODAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3O2/c1-3-19-17(20-11-5-6-13-22-4-2)21-12-14-23-16-9-7-15(18)8-10-16/h7-10H,3-6,11-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine?
1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine has a molecular weight of 386.33 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111945189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).