1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine

C20H28FN5O — CID 134099580

IUPAC1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine
SMILESCC1CCCCC1N/C(=N\CCCn1ccnc1)Nc1cc(F)ccc1O
InChIInChI=1S/C20H28FN5O/c1-15-5-2-3-6-17(15)24-20(23-9-4-11-26-12-10-22-14-26)25-18-13-16(21)7-8-19(18)27/h7-8,10,12-15,17,27H,2-6,9,11H2,1H3,(H2,23,24,25)
InChIKeyKCWWNCNOMPVEDD-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.75
Rot. Bonds6

About 1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine

1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine (PubChem CID 134099580) has the molecular formula C20H28FN5O and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine.

Molecular Properties

Compound Name1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine
PubChem CID134099580
Molecular FormulaC20H28FN5O
Molecular Weight373.48 g/mol
Exact Mass373.23
IUPAC Name1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine
SMILESCC1CCCCC1N/C(=N\CCCn1ccnc1)Nc1cc(F)ccc1O
InChIInChI=1S/C20H28FN5O/c1-15-5-2-3-6-17(15)24-20(23-9-4-11-26-12-10-22-14-26)25-18-13-16(21)7-8-19(18)27/h7-8,10,12-15,17,27H,2-6,9,11H2,1H3,(H2,23,24,25)
InChIKeyKCWWNCNOMPVEDD-UHFFFAOYSA-N
XLogP3.75
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine?
The IUPAC name of 1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine (CID 134099580) is 1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine.
What is the SMILES notation for 1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine?
The canonical SMILES for 1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine is CC1CCCCC1N/C(=N\CCCn1ccnc1)Nc1cc(F)ccc1O.
What is the InChIKey of 1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine?
The InChIKey is KCWWNCNOMPVEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O/c1-15-5-2-3-6-17(15)24-20(23-9-4-11-26-12-10-22-14-26)25-18-13-16(21)7-8-19(18)27/h7-8,10,12-15,17,27H,2-6,9,11H2,1H3,(H2,23,24,25).
What are the key properties of 1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine?
1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine has a molecular weight of 373.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine is sourced from PubChem (CID 134099580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).