2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine

C20H23BrFN3O — CID 134122035

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine
SMILESOc1cccc(N/C(=N/Cc2cc(Br)ccc2F)NC2CCCCC2)c1
InChIInChI=1S/C20H23BrFN3O/c21-15-9-10-19(22)14(11-15)13-23-20(24-16-5-2-1-3-6-16)25-17-7-4-8-18(26)12-17/h4,7-12,16,26H,1-3,5-6,13H2,(H2,23,24,25)
InChIKeyXAXGOEDQMBRWJO-UHFFFAOYSA-N
MW420.33 g/mol
LogP5.18
Rot. Bonds4

About 2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine

2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine (PubChem CID 134122035) has the molecular formula C20H23BrFN3O and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine
PubChem CID134122035
Molecular FormulaC20H23BrFN3O
Molecular Weight420.33 g/mol
Exact Mass419.10
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine
SMILESOc1cccc(N/C(=N/Cc2cc(Br)ccc2F)NC2CCCCC2)c1
InChIInChI=1S/C20H23BrFN3O/c21-15-9-10-19(22)14(11-15)13-23-20(24-16-5-2-1-3-6-16)25-17-7-4-8-18(26)12-17/h4,7-12,16,26H,1-3,5-6,13H2,(H2,23,24,25)
InChIKeyXAXGOEDQMBRWJO-UHFFFAOYSA-N
XLogP5.18
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.33
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine (CID 134122035) is 2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine is Oc1cccc(N/C(=N/Cc2cc(Br)ccc2F)NC2CCCCC2)c1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine?
The InChIKey is XAXGOEDQMBRWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O/c21-15-9-10-19(22)14(11-15)13-23-20(24-16-5-2-1-3-6-16)25-17-7-4-8-18(26)12-17/h4,7-12,16,26H,1-3,5-6,13H2,(H2,23,24,25).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine?
2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine has a molecular weight of 420.33 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine is sourced from PubChem (CID 134122035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).