2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine

C18H30BrN3O2 — CID 111768697

IUPAC2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCc1cccc(Br)c1)NCCCOCCOC
InChIInChI=1S/C18H30BrN3O2/c1-3-20-18(22-11-6-12-24-14-13-23-2)21-10-5-8-16-7-4-9-17(19)15-16/h4,7,9,15H,3,5-6,8,10-14H2,1-2H3,(H2,20,21,22)
InChIKeyVCVFGZREYQBORU-UHFFFAOYSA-N
MW400.36 g/mol
LogP2.99
Rot. Bonds12

About 2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine

2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine (PubChem CID 111768697) has the molecular formula C18H30BrN3O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
PubChem CID111768697
Molecular FormulaC18H30BrN3O2
Molecular Weight400.36 g/mol
Exact Mass399.15
IUPAC Name2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCc1cccc(Br)c1)NCCCOCCOC
InChIInChI=1S/C18H30BrN3O2/c1-3-20-18(22-11-6-12-24-14-13-23-2)21-10-5-8-16-7-4-9-17(19)15-16/h4,7,9,15H,3,5-6,8,10-14H2,1-2H3,(H2,20,21,22)
InChIKeyVCVFGZREYQBORU-UHFFFAOYSA-N
XLogP2.99
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.99
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

3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide
CID 111406385
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111405972
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111797919
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111407106
1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404890
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-(4-phenylmethoxybutyl)guanidine
CID 111404809
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404214
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-(2-phenylethyl)guanidine
CID 111135487
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110942179
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(3-methoxypropyl)guanidine
CID 111790518
1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111199186

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
The IUPAC name of 2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine (CID 111768697) is 2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine.
What is the SMILES notation for 2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
The canonical SMILES for 2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine is CCN/C(=N\CCCc1cccc(Br)c1)NCCCOCCOC.
What is the InChIKey of 2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
The InChIKey is VCVFGZREYQBORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrN3O2/c1-3-20-18(22-11-6-12-24-14-13-23-2)21-10-5-8-16-7-4-9-17(19)15-16/h4,7,9,15H,3,5-6,8,10-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine has a molecular weight of 400.36 g/mol, XLogP of 2.99, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine is sourced from PubChem (CID 111768697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).