1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine

C20H32BrN3O3 — CID 111642512

IUPAC1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCOc1cccc(Br)c1
InChIInChI=1S/C20H32BrN3O3/c1-2-22-20(24-10-14-27-19-6-3-5-18(21)15-19)23-9-4-11-26-16-17-7-12-25-13-8-17/h3,5-6,15,17H,2,4,7-14,16H2,1H3,(H2,22,23,24)
InChIKeyHPHNDCTYRHQRJH-UHFFFAOYSA-N
MW442.40 g/mol
LogP3.22
Rot. Bonds11

About 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111642512) has the molecular formula C20H32BrN3O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111642512
Molecular FormulaC20H32BrN3O3
Molecular Weight442.40 g/mol
Exact Mass441.16
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCOc1cccc(Br)c1
InChIInChI=1S/C20H32BrN3O3/c1-2-22-20(24-10-14-27-19-6-3-5-18(21)15-19)23-9-4-11-26-16-17-7-12-25-13-8-17/h3,5-6,15,17H,2,4,7-14,16H2,1H3,(H2,22,23,24)
InChIKeyHPHNDCTYRHQRJH-UHFFFAOYSA-N
XLogP3.22
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.22
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-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643522
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644664
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644374
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648126
1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111867462
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646328
N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111644953
1-ethyl-3-(2-methoxyethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643487
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642721
1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643791
1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643821
2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644667

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111642512) is 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCN/C(=N\CCCOCC1CCOCC1)NCCOc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is HPHNDCTYRHQRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrN3O3/c1-2-22-20(24-10-14-27-19-6-3-5-18(21)15-19)23-9-4-11-26-16-17-7-12-25-13-8-17/h3,5-6,15,17H,2,4,7-14,16H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 442.40 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111642512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).