N-[3-[benzyl(methyl)amino]propyl]-4-bromo-2-fluorobenzamide

C18H20BrFN2O — CID 41307231

IUPACN-[3-[benzyl(methyl)amino]propyl]-4-bromo-2-fluorobenzamide
SMILESCN(CCCNC(=O)c1ccc(Br)cc1F)Cc1ccccc1
InChIInChI=1S/C18H20BrFN2O/c1-22(13-14-6-3-2-4-7-14)11-5-10-21-18(23)16-9-8-15(19)12-17(16)20/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,21,23)
InChIKeyVWZWORFVAMBTRI-UHFFFAOYSA-N
MW379.27 g/mol
LogP3.84
Rot. Bonds7

About N-[3-[benzyl(methyl)amino]propyl]-4-bromo-2-fluorobenzamide

N-[3-[benzyl(methyl)amino]propyl]-4-bromo-2-fluorobenzamide (PubChem CID 41307231) has the molecular formula C18H20BrFN2O and a molecular weight of 379.27 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-4-bromo-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-4-bromo-2-fluorobenzamide
PubChem CID41307231
Molecular FormulaC18H20BrFN2O
Molecular Weight379.27 g/mol
Exact Mass378.07
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-4-bromo-2-fluorobenzamide
SMILESCN(CCCNC(=O)c1ccc(Br)cc1F)Cc1ccccc1
InChIInChI=1S/C18H20BrFN2O/c1-22(13-14-6-3-2-4-7-14)11-5-10-21-18(23)16-9-8-15(19)12-17(16)20/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,21,23)
InChIKeyVWZWORFVAMBTRI-UHFFFAOYSA-N
XLogP3.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-[benzyl(methyl)amino]propyl]-4-bromo-2-fluorobenzamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-4-bromo-2-fluorobenzamide (CID 41307231) is N-[3-[benzyl(methyl)amino]propyl]-4-bromo-2-fluorobenzamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-4-bromo-2-fluorobenzamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-4-bromo-2-fluorobenzamide is CN(CCCNC(=O)c1ccc(Br)cc1F)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-4-bromo-2-fluorobenzamide?
The InChIKey is VWZWORFVAMBTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O/c1-22(13-14-6-3-2-4-7-14)11-5-10-21-18(23)16-9-8-15(19)12-17(16)20/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,21,23).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-4-bromo-2-fluorobenzamide?
N-[3-[benzyl(methyl)amino]propyl]-4-bromo-2-fluorobenzamide has a molecular weight of 379.27 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-4-bromo-2-fluorobenzamide is sourced from PubChem (CID 41307231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).