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

C22H25BrN2O4 — CID 17218870

IUPAC3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide
SMILESCCCNC(=O)c1ccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)cc1
InChIInChI=1S/C22H25BrN2O4/c1-2-11-24-21(26)15-5-8-17(9-6-15)25-22(27)16-7-10-20(19(23)13-16)29-14-18-4-3-12-28-18/h5-10,13,18H,2-4,11-12,14H2,1H3,(H,24,26)(H,25,27)
InChIKeyMKZHZOCEKJHDRC-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.40
Rot. Bonds8

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

3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide (PubChem CID 17218870) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide
PubChem CID17218870
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Name3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide
SMILESCCCNC(=O)c1ccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)cc1
InChIInChI=1S/C22H25BrN2O4/c1-2-11-24-21(26)15-5-8-17(9-6-15)25-22(27)16-7-10-20(19(23)13-16)29-14-18-4-3-12-28-18/h5-10,13,18H,2-4,11-12,14H2,1H3,(H,24,26)(H,25,27)
InChIKeyMKZHZOCEKJHDRC-UHFFFAOYSA-N
XLogP4.40
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide
CID 17204952
propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17131683
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-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-4-methoxy-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218741
3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141903
3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131718

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide?
The IUPAC name of 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide (CID 17218870) is 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide is CCCNC(=O)c1ccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide?
The InChIKey is MKZHZOCEKJHDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-2-11-24-21(26)15-5-8-17(9-6-15)25-22(27)16-7-10-20(19(23)13-16)29-14-18-4-3-12-28-18/h5-10,13,18H,2-4,11-12,14H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide?
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide has a molecular weight of 461.36 g/mol, XLogP of 4.40, 8 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-(propylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 17218870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).