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

C25H26BrNO3 — CID 17067024

IUPAC3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(OCCc3ccccc3)cc2)cc1Br
InChIInChI=1S/C25H26BrNO3/c1-2-3-16-30-24-14-9-20(18-23(24)26)25(28)27-21-10-12-22(13-11-21)29-17-15-19-7-5-4-6-8-19/h4-14,18H,2-3,15-17H2,1H3,(H,27,28)
InChIKeyNNXJWXBKPPFSKE-UHFFFAOYSA-N
MW468.39 g/mol
LogP6.50
Rot. Bonds10

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

3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide (PubChem CID 17067024) has the molecular formula C25H26BrNO3 and a molecular weight of 468.39 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
PubChem CID17067024
Molecular FormulaC25H26BrNO3
Molecular Weight468.39 g/mol
Exact Mass467.11
IUPAC Name3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(OCCc3ccccc3)cc2)cc1Br
InChIInChI=1S/C25H26BrNO3/c1-2-3-16-30-24-14-9-20(18-23(24)26)25(28)27-21-10-12-22(13-11-21)29-17-15-19-7-5-4-6-8-19/h4-14,18H,2-3,15-17H2,1H3,(H,27,28)
InChIKeyNNXJWXBKPPFSKE-UHFFFAOYSA-N
XLogP6.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.39
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[4-(2-phenylethoxy)phenyl]-4-propoxybenzamide
CID 17067040
3-bromo-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072648
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17066999
N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide
CID 4955723
3-bromo-N-[3-(phenylcarbamoyl)phenyl]-4-(2-phenylethoxy)benzamide
CID 54781131
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
N-(3-acetamidophenyl)-3-bromo-4-(2-phenylethoxy)benzamide
CID 17189867
3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
CID 17235626
3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide
CID 17072702
3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 54790774
3-bromo-4-ethoxy-N-(4-propoxyphenyl)benzamide
CID 17073835

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide (CID 17067024) is 3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide is CCCCOc1ccc(C(=O)Nc2ccc(OCCc3ccccc3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide?
The InChIKey is NNXJWXBKPPFSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO3/c1-2-3-16-30-24-14-9-20(18-23(24)26)25(28)27-21-10-12-22(13-11-21)29-17-15-19-7-5-4-6-8-19/h4-14,18H,2-3,15-17H2,1H3,(H,27,28).
What are the key properties of 3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide?
3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide has a molecular weight of 468.39 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide is sourced from PubChem (CID 17067024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).