3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide

C20H24BrNO3 — CID 17095128

IUPAC3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide
SMILESCCCCOc1cccc(NC(=O)c2ccc(OC(C)C)c(Br)c2)c1
InChIInChI=1S/C20H24BrNO3/c1-4-5-11-24-17-8-6-7-16(13-17)22-20(23)15-9-10-19(18(21)12-15)25-14(2)3/h6-10,12-14H,4-5,11H2,1-3H3,(H,22,23)
InChIKeyZCQXIZABNISAMW-UHFFFAOYSA-N
MW406.32 g/mol
LogP5.67
Rot. Bonds8

About 3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide

3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide (PubChem CID 17095128) has the molecular formula C20H24BrNO3 and a molecular weight of 406.32 g/mol. Its IUPAC name is 3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide
PubChem CID17095128
Molecular FormulaC20H24BrNO3
Molecular Weight406.32 g/mol
Exact Mass405.09
IUPAC Name3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide
SMILESCCCCOc1cccc(NC(=O)c2ccc(OC(C)C)c(Br)c2)c1
InChIInChI=1S/C20H24BrNO3/c1-4-5-11-24-17-8-6-7-16(13-17)22-20(23)15-9-10-19(18(21)12-15)25-14(2)3/h6-10,12-14H,4-5,11H2,1-3H3,(H,22,23)
InChIKeyZCQXIZABNISAMW-UHFFFAOYSA-N
XLogP5.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.32
LogP ≤ 55.67
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-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17095240
3-bromo-N-(3-propan-2-yloxyphenyl)-4-propoxybenzamide
CID 17154780
3-bromo-4-propoxy-N-(3-propoxyphenyl)benzamide
CID 17096782
3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17170046
3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123597
3-bromo-4-(3-methylbutoxy)-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17097335
4-propan-2-yloxy-N-(3-propoxyphenyl)benzamide
CID 17096762
3-bromo-4-ethoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123630
3-bromo-4-butoxy-N-(3-carbamoylphenyl)benzamide
CID 26160564
3-bromo-N-[2-(2-phenoxyethoxy)phenyl]-4-propan-2-yloxybenzamide
CID 17130977
2-(2-bromo-4-chlorophenoxy)-N-(3-butoxyphenyl)propanamide
CID 17095115
4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide?
The IUPAC name of 3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide (CID 17095128) is 3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide is CCCCOc1cccc(NC(=O)c2ccc(OC(C)C)c(Br)c2)c1.
What is the InChIKey of 3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide?
The InChIKey is ZCQXIZABNISAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO3/c1-4-5-11-24-17-8-6-7-16(13-17)22-20(23)15-9-10-19(18(21)12-15)25-14(2)3/h6-10,12-14H,4-5,11H2,1-3H3,(H,22,23).
What are the key properties of 3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide?
3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide has a molecular weight of 406.32 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17095128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).