N-[4-bromo-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]phenyl]acetamide

C21H26BrFN4O2 — CID 59862589

IUPACN-[4-bromo-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Br)c(NC(=O)NCCCCN(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C21H26BrFN4O2/c1-15(28)25-18-9-10-19(22)20(13-18)26-21(29)24-11-3-4-12-27(2)14-16-5-7-17(23)8-6-16/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeyMEZXJPUAWXJXKV-UHFFFAOYSA-N
MW465.37 g/mol
LogP4.58
Rot. Bonds9

About N-[4-bromo-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]phenyl]acetamide

N-[4-bromo-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]phenyl]acetamide (PubChem CID 59862589) has the molecular formula C21H26BrFN4O2 and a molecular weight of 465.37 g/mol. Its IUPAC name is N-[4-bromo-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]phenyl]acetamide
PubChem CID59862589
Molecular FormulaC21H26BrFN4O2
Molecular Weight465.37 g/mol
Exact Mass464.12
IUPAC NameN-[4-bromo-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Br)c(NC(=O)NCCCCN(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C21H26BrFN4O2/c1-15(28)25-18-9-10-19(22)20(13-18)26-21(29)24-11-3-4-12-27(2)14-16-5-7-17(23)8-6-16/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeyMEZXJPUAWXJXKV-UHFFFAOYSA-N
XLogP4.58
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 54.58
H-Bond Donors ≤ 53
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-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]phenyl]acetamide?
The IUPAC name of N-[4-bromo-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]phenyl]acetamide (CID 59862589) is N-[4-bromo-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-bromo-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]phenyl]acetamide?
The canonical SMILES for N-[4-bromo-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]phenyl]acetamide is CC(=O)Nc1ccc(Br)c(NC(=O)NCCCCN(C)Cc2ccc(F)cc2)c1.
What is the InChIKey of N-[4-bromo-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]phenyl]acetamide?
The InChIKey is MEZXJPUAWXJXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN4O2/c1-15(28)25-18-9-10-19(22)20(13-18)26-21(29)24-11-3-4-12-27(2)14-16-5-7-17(23)8-6-16/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,25,28)(H2,24,26,29).
What are the key properties of N-[4-bromo-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]phenyl]acetamide?
N-[4-bromo-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]phenyl]acetamide has a molecular weight of 465.37 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]phenyl]acetamide is sourced from PubChem (CID 59862589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).