N-[4-bromo-3-[4-[2-(4-fluorophenyl)ethylamino]butylcarbamoylamino]phenyl]acetamide

C21H26BrFN4O2 — CID 69111665

IUPACN-[4-bromo-3-[4-[2-(4-fluorophenyl)ethylamino]butylcarbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Br)c(NC(=O)NCCCCNCCc2ccc(F)cc2)c1
InChIInChI=1S/C21H26BrFN4O2/c1-15(28)26-18-8-9-19(22)20(14-18)27-21(29)25-12-3-2-11-24-13-10-16-4-6-17(23)7-5-16/h4-9,14,24H,2-3,10-13H2,1H3,(H,26,28)(H2,25,27,29)
InChIKeyPYQYYNAUNZBQRF-UHFFFAOYSA-N
MW465.37 g/mol
LogP4.28
Rot. Bonds10

About N-[4-bromo-3-[4-[2-(4-fluorophenyl)ethylamino]butylcarbamoylamino]phenyl]acetamide

N-[4-bromo-3-[4-[2-(4-fluorophenyl)ethylamino]butylcarbamoylamino]phenyl]acetamide (PubChem CID 69111665) has the molecular formula C21H26BrFN4O2 and a molecular weight of 465.37 g/mol. Its IUPAC name is N-[4-bromo-3-[4-[2-(4-fluorophenyl)ethylamino]butylcarbamoylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-3-[4-[2-(4-fluorophenyl)ethylamino]butylcarbamoylamino]phenyl]acetamide
PubChem CID69111665
Molecular FormulaC21H26BrFN4O2
Molecular Weight465.37 g/mol
Exact Mass464.12
IUPAC NameN-[4-bromo-3-[4-[2-(4-fluorophenyl)ethylamino]butylcarbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Br)c(NC(=O)NCCCCNCCc2ccc(F)cc2)c1
InChIInChI=1S/C21H26BrFN4O2/c1-15(28)26-18-8-9-19(22)20(14-18)27-21(29)25-12-3-2-11-24-13-10-16-4-6-17(23)7-5-16/h4-9,14,24H,2-3,10-13H2,1H3,(H,26,28)(H2,25,27,29)
InChIKeyPYQYYNAUNZBQRF-UHFFFAOYSA-N
XLogP4.28
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-[4-[2-(4-fluorophenyl)ethylamino]butylcarbamoylamino]phenyl]acetamide?
The IUPAC name of N-[4-bromo-3-[4-[2-(4-fluorophenyl)ethylamino]butylcarbamoylamino]phenyl]acetamide (CID 69111665) is N-[4-bromo-3-[4-[2-(4-fluorophenyl)ethylamino]butylcarbamoylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-bromo-3-[4-[2-(4-fluorophenyl)ethylamino]butylcarbamoylamino]phenyl]acetamide?
The canonical SMILES for N-[4-bromo-3-[4-[2-(4-fluorophenyl)ethylamino]butylcarbamoylamino]phenyl]acetamide is CC(=O)Nc1ccc(Br)c(NC(=O)NCCCCNCCc2ccc(F)cc2)c1.
What is the InChIKey of N-[4-bromo-3-[4-[2-(4-fluorophenyl)ethylamino]butylcarbamoylamino]phenyl]acetamide?
The InChIKey is PYQYYNAUNZBQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN4O2/c1-15(28)26-18-8-9-19(22)20(14-18)27-21(29)25-12-3-2-11-24-13-10-16-4-6-17(23)7-5-16/h4-9,14,24H,2-3,10-13H2,1H3,(H,26,28)(H2,25,27,29).
What are the key properties of N-[4-bromo-3-[4-[2-(4-fluorophenyl)ethylamino]butylcarbamoylamino]phenyl]acetamide?
N-[4-bromo-3-[4-[2-(4-fluorophenyl)ethylamino]butylcarbamoylamino]phenyl]acetamide has a molecular weight of 465.37 g/mol, XLogP of 4.28, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-[4-[2-(4-fluorophenyl)ethylamino]butylcarbamoylamino]phenyl]acetamide is sourced from PubChem (CID 69111665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).