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

C21H25BrFN3O — CID 134088742

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-1-(cyclohexylmethyl)-3-(3-hydroxyphenyl)guanidine
SMILESOc1cccc(N/C(=N/Cc2cc(Br)ccc2F)NCC2CCCCC2)c1
InChIInChI=1S/C21H25BrFN3O/c22-17-9-10-20(23)16(11-17)14-25-21(24-13-15-5-2-1-3-6-15)26-18-7-4-8-19(27)12-18/h4,7-12,15,27H,1-3,5-6,13-14H2,(H2,24,25,26)
InChIKeyBTRIYXYWSIEWNE-UHFFFAOYSA-N
MW434.35 g/mol
LogP5.43
Rot. Bonds5

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

2-[(5-bromo-2-fluorophenyl)methyl]-1-(cyclohexylmethyl)-3-(3-hydroxyphenyl)guanidine (PubChem CID 134088742) has the molecular formula C21H25BrFN3O and a molecular weight of 434.35 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-1-(cyclohexylmethyl)-3-(3-hydroxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-1-(cyclohexylmethyl)-3-(3-hydroxyphenyl)guanidine
PubChem CID134088742
Molecular FormulaC21H25BrFN3O
Molecular Weight434.35 g/mol
Exact Mass433.12
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-1-(cyclohexylmethyl)-3-(3-hydroxyphenyl)guanidine
SMILESOc1cccc(N/C(=N/Cc2cc(Br)ccc2F)NCC2CCCCC2)c1
InChIInChI=1S/C21H25BrFN3O/c22-17-9-10-20(23)16(11-17)14-25-21(24-13-15-5-2-1-3-6-15)26-18-7-4-8-19(27)12-18/h4,7-12,15,27H,1-3,5-6,13-14H2,(H2,24,25,26)
InChIKeyBTRIYXYWSIEWNE-UHFFFAOYSA-N
XLogP5.43
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.35
LogP ≤ 55.43
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-(cyclohexylmethyl)-3-(3-hydroxyphenyl)guanidine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-(cyclohexylmethyl)-3-(3-hydroxyphenyl)guanidine (CID 134088742) is 2-[(5-bromo-2-fluorophenyl)methyl]-1-(cyclohexylmethyl)-3-(3-hydroxyphenyl)guanidine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-1-(cyclohexylmethyl)-3-(3-hydroxyphenyl)guanidine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-1-(cyclohexylmethyl)-3-(3-hydroxyphenyl)guanidine is Oc1cccc(N/C(=N/Cc2cc(Br)ccc2F)NCC2CCCCC2)c1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-1-(cyclohexylmethyl)-3-(3-hydroxyphenyl)guanidine?
The InChIKey is BTRIYXYWSIEWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN3O/c22-17-9-10-20(23)16(11-17)14-25-21(24-13-15-5-2-1-3-6-15)26-18-7-4-8-19(27)12-18/h4,7-12,15,27H,1-3,5-6,13-14H2,(H2,24,25,26).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-1-(cyclohexylmethyl)-3-(3-hydroxyphenyl)guanidine?
2-[(5-bromo-2-fluorophenyl)methyl]-1-(cyclohexylmethyl)-3-(3-hydroxyphenyl)guanidine has a molecular weight of 434.35 g/mol, XLogP of 5.43, 5 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-(cyclohexylmethyl)-3-(3-hydroxyphenyl)guanidine is sourced from PubChem (CID 134088742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).