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

C27H30BrNO3 — CID 17131491

IUPAC3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide
SMILESCC(C)CCOc1ccc(C(=O)Nc2ccccc2OCCCc2ccccc2)cc1Br
InChIInChI=1S/C27H30BrNO3/c1-20(2)16-18-32-25-15-14-22(19-23(25)28)27(30)29-24-12-6-7-13-26(24)31-17-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-15,19-20H,8,11,16-18H2,1-2H3,(H,29,30)
InChIKeyRJXVKOUORIUZAZ-UHFFFAOYSA-N
MW496.45 g/mol
LogP7.14
Rot. Bonds11

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

3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide (PubChem CID 17131491) has the molecular formula C27H30BrNO3 and a molecular weight of 496.45 g/mol. Its IUPAC name is 3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide
PubChem CID17131491
Molecular FormulaC27H30BrNO3
Molecular Weight496.45 g/mol
Exact Mass495.14
IUPAC Name3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide
SMILESCC(C)CCOc1ccc(C(=O)Nc2ccccc2OCCCc2ccccc2)cc1Br
InChIInChI=1S/C27H30BrNO3/c1-20(2)16-18-32-25-15-14-22(19-23(25)28)27(30)29-24-12-6-7-13-26(24)31-17-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-15,19-20H,8,11,16-18H2,1-2H3,(H,29,30)
InChIKeyRJXVKOUORIUZAZ-UHFFFAOYSA-N
XLogP7.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.45
LogP ≤ 57.14
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-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide
CID 17131493
3-bromo-4-(3-methylbutoxy)-N-[2-(2-phenoxyethoxy)phenyl]benzamide
CID 17130966
3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide
CID 17098035
3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 17072789
3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131089
3-bromo-4-(3-phenylpropoxy)benzohydrazide
CID 54793160
3-bromo-4-(3-methylbutoxy)-N-(4-phenoxyphenyl)benzamide
CID 17339336
3-bromo-N-[2-(2-phenoxyethoxy)phenyl]-4-propan-2-yloxybenzamide
CID 17130977
3-bromo-N-naphthalen-1-yl-4-(2-phenylethoxy)benzamide
CID 17072631
3-bromo-4-(3-methylbutoxy)-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17097335
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
3-bromo-N-(4-bromophenyl)-4-(3-methylbutoxy)benzamide
CID 17339332

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide?
The IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide (CID 17131491) is 3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide is CC(C)CCOc1ccc(C(=O)Nc2ccccc2OCCCc2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide?
The InChIKey is RJXVKOUORIUZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrNO3/c1-20(2)16-18-32-25-15-14-22(19-23(25)28)27(30)29-24-12-6-7-13-26(24)31-17-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-15,19-20H,8,11,16-18H2,1-2H3,(H,29,30).
What are the key properties of 3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide?
3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide has a molecular weight of 496.45 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide is sourced from PubChem (CID 17131491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).