3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea

C20H22FN3O2 — CID 20782434

IUPAC3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cccc(F)c2)cc1)C1CCC(=NO)CC1
InChIInChI=1S/C20H22FN3O2/c1-24(19-11-9-18(23-26)10-12-19)20(25)22-17-7-5-14(6-8-17)15-3-2-4-16(21)13-15/h2-8,13,19,26H,9-12H2,1H3,(H,22,25)/b23-18-
InChIKeyPSLDYEQHMLWTQO-NKFKGCMQSA-N
MW355.41 g/mol
LogP4.73
Rot. Bonds3

About 3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea

3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea (PubChem CID 20782434) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea
PubChem CID20782434
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cccc(F)c2)cc1)C1CCC(=NO)CC1
InChIInChI=1S/C20H22FN3O2/c1-24(19-11-9-18(23-26)10-12-19)20(25)22-17-7-5-14(6-8-17)15-3-2-4-16(21)13-15/h2-8,13,19,26H,9-12H2,1H3,(H,22,25)/b23-18-
InChIKeyPSLDYEQHMLWTQO-NKFKGCMQSA-N
XLogP4.73
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea?
The IUPAC name of 3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea (CID 20782434) is 3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea.
What is the SMILES notation for 3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea?
The canonical SMILES for 3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea is CN(C(=O)Nc1ccc(-c2cccc(F)c2)cc1)C1CCC(=NO)CC1.
What is the InChIKey of 3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea?
The InChIKey is PSLDYEQHMLWTQO-NKFKGCMQSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-24(19-11-9-18(23-26)10-12-19)20(25)22-17-7-5-14(6-8-17)15-3-2-4-16(21)13-15/h2-8,13,19,26H,9-12H2,1H3,(H,22,25)/b23-18-.
What are the key properties of 3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea?
3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea has a molecular weight of 355.41 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea is sourced from PubChem (CID 20782434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).