3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide

C21H23BrN2O4 — CID 17204952

IUPAC3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide
SMILESCCC(=O)Nc1ccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)cc1
InChIInChI=1S/C21H23BrN2O4/c1-2-20(25)23-15-6-8-16(9-7-15)24-21(26)14-5-10-19(18(22)12-14)28-13-17-4-3-11-27-17/h5-10,12,17H,2-4,11,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyBXQSJMNTEXMMIP-UHFFFAOYSA-N
MW447.33 g/mol
LogP4.61
Rot. Bonds7

About 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide

3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide (PubChem CID 17204952) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide
PubChem CID17204952
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide
SMILESCCC(=O)Nc1ccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)cc1
InChIInChI=1S/C21H23BrN2O4/c1-2-20(25)23-15-6-8-16(9-7-15)24-21(26)14-5-10-19(18(22)12-14)28-13-17-4-3-11-27-17/h5-10,12,17H,2-4,11,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyBXQSJMNTEXMMIP-UHFFFAOYSA-N
XLogP4.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131851
3-bromo-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131651
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218870
propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17131683
3-bromo-N-(4-hexoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131798
3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131804
3-bromo-N-(3,5-dichlorophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131675
3-bromo-N-(3-bromophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17252213
3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid
CID 54856098
3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131718
3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 41280671
3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 43887864

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide?
The IUPAC name of 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide (CID 17204952) is 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide is CCC(=O)Nc1ccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide?
The InChIKey is BXQSJMNTEXMMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-2-20(25)23-15-6-8-16(9-7-15)24-21(26)14-5-10-19(18(22)12-14)28-13-17-4-3-11-27-17/h5-10,12,17H,2-4,11,13H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide?
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide has a molecular weight of 447.33 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide is sourced from PubChem (CID 17204952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).