N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide

C18H17BrF2N2O3 — CID 55919465

IUPACN-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
SMILESO=C(CCNC(=O)c1ccc(F)cc1F)NCCOc1cccc(Br)c1
InChIInChI=1S/C18H17BrF2N2O3/c19-12-2-1-3-14(10-12)26-9-8-22-17(24)6-7-23-18(25)15-5-4-13(20)11-16(15)21/h1-5,10-11H,6-9H2,(H,22,24)(H,23,25)
InChIKeyLELSUHISCSCRCH-UHFFFAOYSA-N
MW427.25 g/mol
LogP3.04
Rot. Bonds8

About N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide

N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide (PubChem CID 55919465) has the molecular formula C18H17BrF2N2O3 and a molecular weight of 427.25 g/mol. Its IUPAC name is N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
PubChem CID55919465
Molecular FormulaC18H17BrF2N2O3
Molecular Weight427.25 g/mol
Exact Mass426.04
IUPAC NameN-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
SMILESO=C(CCNC(=O)c1ccc(F)cc1F)NCCOc1cccc(Br)c1
InChIInChI=1S/C18H17BrF2N2O3/c19-12-2-1-3-14(10-12)26-9-8-22-17(24)6-7-23-18(25)15-5-4-13(20)11-16(15)21/h1-5,10-11H,6-9H2,(H,22,24)(H,23,25)
InChIKeyLELSUHISCSCRCH-UHFFFAOYSA-N
XLogP3.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-[3-oxo-3-(2-phenoxyethylamino)propyl]benzamide
CID 18168568
2,4-difluoro-N-(2-phenoxyethyl)benzamide
CID 26676947
4-bromo-N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]benzamide
CID 60549507
N-[4-(3-bromophenoxy)but-2-ynyl]-2,4-difluorobenzamide
CID 90576565
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
N-[2-(3-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide
CID 61032515
N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30448942
4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride
CID 119301997
2-bromo-N-[2-(3-bromophenoxy)ethyl]benzamide
CID 113099636
2,4-difluoro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide
CID 42103921
(4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 24656466
2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide
CID 55793280

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide?
The IUPAC name of N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide (CID 55919465) is N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide is O=C(CCNC(=O)c1ccc(F)cc1F)NCCOc1cccc(Br)c1.
What is the InChIKey of N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide?
The InChIKey is LELSUHISCSCRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O3/c19-12-2-1-3-14(10-12)26-9-8-22-17(24)6-7-23-18(25)15-5-4-13(20)11-16(15)21/h1-5,10-11H,6-9H2,(H,22,24)(H,23,25).
What are the key properties of N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide?
N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide has a molecular weight of 427.25 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide is sourced from PubChem (CID 55919465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).