2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide

C21H24BrFN2O3 — CID 55896930

IUPAC2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide
SMILESCC(C)COc1ccc(CNC(=O)CCNC(=O)c2cc(F)ccc2Br)cc1
InChIInChI=1S/C21H24BrFN2O3/c1-14(2)13-28-17-6-3-15(4-7-17)12-25-20(26)9-10-24-21(27)18-11-16(23)5-8-19(18)22/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyJIRYEALCAPQLBU-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.06
Rot. Bonds9

About 2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide

2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide (PubChem CID 55896930) has the molecular formula C21H24BrFN2O3 and a molecular weight of 451.34 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide
PubChem CID55896930
Molecular FormulaC21H24BrFN2O3
Molecular Weight451.34 g/mol
Exact Mass450.10
IUPAC Name2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide
SMILESCC(C)COc1ccc(CNC(=O)CCNC(=O)c2cc(F)ccc2Br)cc1
InChIInChI=1S/C21H24BrFN2O3/c1-14(2)13-28-17-6-3-15(4-7-17)12-25-20(26)9-10-24-21(27)18-11-16(23)5-8-19(18)22/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyJIRYEALCAPQLBU-UHFFFAOYSA-N
XLogP4.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-fluoro-N-[3-(2-methylpropylamino)-3-oxopropyl]benzamide
CID 115583771
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2-bromo-5-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 8927292
2-bromo-5-fluoro-N-[3-(2-hydroxyethylamino)-3-oxopropyl]benzamide
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2-bromo-N-[3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropyl]-5-fluorobenzamide
CID 55795726
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid
CID 119137083
4-fluoro-N-[2-[[4-(2-methylpropoxy)phenyl]methylamino]-2-oxoethyl]benzamide
CID 55947281
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid
CID 119223499
2-bromo-5-fluoro-N-[(4-hydroxyphenyl)methyl]benzamide
CID 52560940
2-bromo-5-fluoro-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 9210550
2-bromo-5-fluoro-N-(2-methoxyethyl)benzamide
CID 24703783
2,4-difluoro-N-[3-[(6-methoxynaphthalen-2-yl)methylamino]-3-oxopropyl]benzamide
CID 24598993

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide?
The IUPAC name of 2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide (CID 55896930) is 2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide?
The canonical SMILES for 2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide is CC(C)COc1ccc(CNC(=O)CCNC(=O)c2cc(F)ccc2Br)cc1.
What is the InChIKey of 2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide?
The InChIKey is JIRYEALCAPQLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN2O3/c1-14(2)13-28-17-6-3-15(4-7-17)12-25-20(26)9-10-24-21(27)18-11-16(23)5-8-19(18)22/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide?
2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide has a molecular weight of 451.34 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 55896930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).