5-[(2,5-dihydroxyphenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide

C22H21FN2O4 — CID 10318571

IUPAC5-[(2,5-dihydroxyphenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide
SMILESO=C(NCCc1ccc(F)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C22H21FN2O4/c23-16-3-1-14(2-4-16)9-10-24-22(29)19-12-17(5-7-21(19)28)25-13-15-11-18(26)6-8-20(15)27/h1-8,11-12,25-28H,9-10,13H2,(H,24,29)
InChIKeyLNLPBDFBYNOLAV-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.53
Rot. Bonds7

About 5-[(2,5-dihydroxyphenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide

5-[(2,5-dihydroxyphenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide (PubChem CID 10318571) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is 5-[(2,5-dihydroxyphenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[(2,5-dihydroxyphenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide
PubChem CID10318571
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name5-[(2,5-dihydroxyphenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide
SMILESO=C(NCCc1ccc(F)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C22H21FN2O4/c23-16-3-1-14(2-4-16)9-10-24-22(29)19-12-17(5-7-21(19)28)25-13-15-11-18(26)6-8-20(15)27/h1-8,11-12,25-28H,9-10,13H2,(H,24,29)
InChIKeyLNLPBDFBYNOLAV-UHFFFAOYSA-N
XLogP3.53
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dihydroxyphenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide?
The IUPAC name of 5-[(2,5-dihydroxyphenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide (CID 10318571) is 5-[(2,5-dihydroxyphenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[(2,5-dihydroxyphenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide?
The canonical SMILES for 5-[(2,5-dihydroxyphenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide is O=C(NCCc1ccc(F)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O.
What is the InChIKey of 5-[(2,5-dihydroxyphenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide?
The InChIKey is LNLPBDFBYNOLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c23-16-3-1-14(2-4-16)9-10-24-22(29)19-12-17(5-7-21(19)28)25-13-15-11-18(26)6-8-20(15)27/h1-8,11-12,25-28H,9-10,13H2,(H,24,29).
What are the key properties of 5-[(2,5-dihydroxyphenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide?
5-[(2,5-dihydroxyphenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide has a molecular weight of 396.42 g/mol, XLogP of 3.53, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dihydroxyphenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide is sourced from PubChem (CID 10318571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).