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

C22H26BrNO4 — CID 17141903

IUPAC3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cccc(OCC3CCCO3)c2)cc1Br
InChIInChI=1S/C22H26BrNO4/c1-2-3-11-27-21-10-9-16(13-20(21)23)22(25)24-17-6-4-7-18(14-17)28-15-19-8-5-12-26-19/h4,6-7,9-10,13-14,19H,2-3,5,8,11-12,15H2,1H3,(H,24,25)
InChIKeyHEGSFTLIXYCBPD-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.44
Rot. Bonds9

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

3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide (PubChem CID 17141903) has the molecular formula C22H26BrNO4 and a molecular weight of 448.36 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
PubChem CID17141903
Molecular FormulaC22H26BrNO4
Molecular Weight448.36 g/mol
Exact Mass447.10
IUPAC Name3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cccc(OCC3CCCO3)c2)cc1Br
InChIInChI=1S/C22H26BrNO4/c1-2-3-11-27-21-10-9-16(13-20(21)23)22(25)24-17-6-4-7-18(14-17)28-15-19-8-5-12-26-19/h4,6-7,9-10,13-14,19H,2-3,5,8,11-12,15H2,1H3,(H,24,25)
InChIKeyHEGSFTLIXYCBPD-UHFFFAOYSA-N
XLogP5.44
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141909
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-bromophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17252213
3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141980
3-bromo-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131651
3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid
CID 54856098
N-[3-(oxolan-2-ylmethoxy)phenyl]-2-propoxybenzamide
CID 17141891
3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131851
3-acetamido-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 46802911
3-bromo-4-propoxy-N-(3-propoxyphenyl)benzamide
CID 17096782
propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17131683

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide (CID 17141903) is 3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide is CCCCOc1ccc(C(=O)Nc2cccc(OCC3CCCO3)c2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide?
The InChIKey is HEGSFTLIXYCBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO4/c1-2-3-11-27-21-10-9-16(13-20(21)23)22(25)24-17-6-4-7-18(14-17)28-15-19-8-5-12-26-19/h4,6-7,9-10,13-14,19H,2-3,5,8,11-12,15H2,1H3,(H,24,25).
What are the key properties of 3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide?
3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide has a molecular weight of 448.36 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide is sourced from PubChem (CID 17141903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).