1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine

C20H26BrN3O2 — CID 111322218

IUPAC1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NC(C)c1ccccc1Br
InChIInChI=1S/C20H26BrN3O2/c1-4-22-20(24-14(2)17-7-5-6-8-18(17)21)23-13-19(25)15-9-11-16(26-3)12-10-15/h5-12,14,19,25H,4,13H2,1-3H3,(H2,22,23,24)
InChIKeyOEIJPOZNWUYTCC-UHFFFAOYSA-N
MW420.35 g/mol
LogP3.81
Rot. Bonds7

About 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine

1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 111322218) has the molecular formula C20H26BrN3O2 and a molecular weight of 420.35 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID111322218
Molecular FormulaC20H26BrN3O2
Molecular Weight420.35 g/mol
Exact Mass419.12
IUPAC Name1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NC(C)c1ccccc1Br
InChIInChI=1S/C20H26BrN3O2/c1-4-22-20(24-14(2)17-7-5-6-8-18(17)21)23-13-19(25)15-9-11-16(26-3)12-10-15/h5-12,14,19,25H,4,13H2,1-3H3,(H2,22,23,24)
InChIKeyOEIJPOZNWUYTCC-UHFFFAOYSA-N
XLogP3.81
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386403
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111378401
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(5-methylhexan-2-yl)guanidine
CID 111204538
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111980891
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545792
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386362
1-[1-(4-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111319799
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403587
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111378337
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331043
1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine
CID 111125123

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine (CID 111322218) is 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(OC)cc1)NC(C)c1ccccc1Br.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is OEIJPOZNWUYTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O2/c1-4-22-20(24-14(2)17-7-5-6-8-18(17)21)23-13-19(25)15-9-11-16(26-3)12-10-15/h5-12,14,19,25H,4,13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 420.35 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111322218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).