4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide

C21H18BrNO3 — CID 54791265

IUPAC4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide
SMILESO=C(Nc1cccc(OCCOc2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C21H18BrNO3/c22-17-11-9-16(10-12-17)21(24)23-18-5-4-8-20(15-18)26-14-13-25-19-6-2-1-3-7-19/h1-12,15H,13-14H2,(H,23,24)
InChIKeyDGKKMWYUCTWOSG-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.16
Rot. Bonds7

About 4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide

4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide (PubChem CID 54791265) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide
PubChem CID54791265
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide
SMILESO=C(Nc1cccc(OCCOc2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C21H18BrNO3/c22-17-11-9-16(10-12-17)21(24)23-18-5-4-8-20(15-18)26-14-13-25-19-6-2-1-3-7-19/h1-12,15H,13-14H2,(H,23,24)
InChIKeyDGKKMWYUCTWOSG-UHFFFAOYSA-N
XLogP5.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-phenoxyethoxy)phenyl]-4-propoxybenzamide
CID 17123567
4-(2-phenoxyethoxy)-N-(3-phenylmethoxyphenyl)benzamide
CID 17086099
4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123562
4-(2-methylpropoxy)-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123566
N-[3-(2-methoxyethoxy)phenyl]-4-(2-phenylethoxy)benzamide
CID 17169886
3,5-dichloro-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17133560
N-(3-fluorophenyl)-4-(2-phenoxyethoxy)benzamide
CID 54788417
3-bromo-4-ethoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123630
N-[3-(2-ethoxyethoxy)phenyl]-4-propoxybenzamide
CID 19628765
N-[3-(3-methoxypropoxy)phenyl]benzamide
CID 86997539
4-bromo-N-(3-propan-2-yloxyphenyl)benzamide
CID 54791087
N-[3-(2-phenoxyethoxy)phenyl]-3-propan-2-yloxybenzamide
CID 17142503

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide?
The IUPAC name of 4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide (CID 54791265) is 4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide is O=C(Nc1cccc(OCCOc2ccccc2)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide?
The InChIKey is DGKKMWYUCTWOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3/c22-17-11-9-16(10-12-17)21(24)23-18-5-4-8-20(15-18)26-14-13-25-19-6-2-1-3-7-19/h1-12,15H,13-14H2,(H,23,24).
What are the key properties of 4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide?
4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide has a molecular weight of 412.28 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide is sourced from PubChem (CID 54791265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).