3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide

C25H26BrNO3 — CID 17131493

IUPAC3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2ccccc2OCCCc2ccccc2)cc1Br
InChIInChI=1S/C25H26BrNO3/c1-2-16-29-23-15-14-20(18-21(23)26)25(28)27-22-12-6-7-13-24(22)30-17-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-15,18H,2,8,11,16-17H2,1H3,(H,27,28)
InChIKeyCHQZBZXHQFTDTO-UHFFFAOYSA-N
MW468.39 g/mol
LogP6.50
Rot. Bonds10

About 3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide

3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide (PubChem CID 17131493) has the molecular formula C25H26BrNO3 and a molecular weight of 468.39 g/mol. Its IUPAC name is 3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide
PubChem CID17131493
Molecular FormulaC25H26BrNO3
Molecular Weight468.39 g/mol
Exact Mass467.11
IUPAC Name3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2ccccc2OCCCc2ccccc2)cc1Br
InChIInChI=1S/C25H26BrNO3/c1-2-16-29-23-15-14-20(18-21(23)26)25(28)27-22-12-6-7-13-24(22)30-17-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-15,18H,2,8,11,16-17H2,1H3,(H,27,28)
InChIKeyCHQZBZXHQFTDTO-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'}

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Related Compounds

3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131491
3-bromo-4-(3-phenylpropoxy)benzohydrazide
CID 54793160
3-bromo-4-(2-phenylethoxy)-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 17072791
3-bromo-N-naphthalen-1-yl-4-propoxybenzamide
CID 17342647
3-bromo-N-[4-(2-phenylethoxy)phenyl]-4-propoxybenzamide
CID 17067040
4-ethoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131440
5-bromo-2-butoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131495
3-bromo-N-[2-(ethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342812
3-bromo-N-naphthalen-1-yl-4-(2-phenylethoxy)benzamide
CID 17072631
3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 17072789
3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17067024
3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17149402

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide (CID 17131493) is 3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)Nc2ccccc2OCCCc2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide?
The InChIKey is CHQZBZXHQFTDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO3/c1-2-16-29-23-15-14-20(18-21(23)26)25(28)27-22-12-6-7-13-24(22)30-17-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-15,18H,2,8,11,16-17H2,1H3,(H,27,28).
What are the key properties of 3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide?
3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide 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-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide is sourced from PubChem (CID 17131493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).