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

C19H30BrN3O3 — CID 111644374

IUPAC1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCCOc1cccc(Br)c1
InChIInChI=1S/C19H30BrN3O3/c1-21-19(23-9-13-26-18-5-2-4-17(20)14-18)22-8-3-10-25-15-16-6-11-24-12-7-16/h2,4-5,14,16H,3,6-13,15H2,1H3,(H2,21,22,23)
InChIKeyVZVSJSZERHYSDV-UHFFFAOYSA-N
MW428.37 g/mol
LogP2.83
Rot. Bonds10

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

1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111644374) has the molecular formula C19H30BrN3O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111644374
Molecular FormulaC19H30BrN3O3
Molecular Weight428.37 g/mol
Exact Mass427.15
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCCOc1cccc(Br)c1
InChIInChI=1S/C19H30BrN3O3/c1-21-19(23-9-13-26-18-5-2-4-17(20)14-18)22-8-3-10-25-15-16-6-11-24-12-7-16/h2,4-5,14,16H,3,6-13,15H2,1H3,(H2,21,22,23)
InChIKeyVZVSJSZERHYSDV-UHFFFAOYSA-N
XLogP2.83
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.83
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

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111643590
1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642512
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643681
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111797532
1-[2-(3-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391520
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644518
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111977687
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111392031
1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391340
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111644374) is 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCCOc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is VZVSJSZERHYSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN3O3/c1-21-19(23-9-13-26-18-5-2-4-17(20)14-18)22-8-3-10-25-15-16-6-11-24-12-7-16/h2,4-5,14,16H,3,6-13,15H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 428.37 g/mol, XLogP of 2.83, 10 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]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111644374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).