N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide

C20H22BrNO4 — CID 31471787

IUPACN-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(OCCOc2ccc(Br)cc2)c(C(C)=O)c1
InChIInChI=1S/C20H22BrNO4/c1-3-4-20(24)22-16-7-10-19(18(13-16)14(2)23)26-12-11-25-17-8-5-15(21)6-9-17/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,24)
InChIKeyIRPPUOCKFLBYBG-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.85
Rot. Bonds9

About N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide

N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide (PubChem CID 31471787) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide
PubChem CID31471787
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC NameN-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(OCCOc2ccc(Br)cc2)c(C(C)=O)c1
InChIInChI=1S/C20H22BrNO4/c1-3-4-20(24)22-16-7-10-19(18(13-16)14(2)23)26-12-11-25-17-8-5-15(21)6-9-17/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,24)
InChIKeyIRPPUOCKFLBYBG-UHFFFAOYSA-N
XLogP4.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-acetyl-4-(2-ethoxyethoxy)phenyl]butanamide
CID 75438927
N-[3-acetyl-4-[(4-bromophenyl)methoxy]phenyl]butanamide
CID 16545454
N-[3-acetyl-4-[2-(2-methylphenoxy)ethoxy]phenyl]butanamide
CID 52891638
1-[2-[2-(4-bromophenoxy)ethoxy]-5-fluorophenyl]ethanone
CID 78906384
N-[4-[[2-(4-bromophenoxy)acetyl]amino]phenyl]butanamide
CID 1361282
N-[3-acetyl-4-[(4-methylphenyl)methoxy]phenyl]butanamide
CID 31472185
N-[3-[[2-(4-bromophenoxy)acetyl]amino]phenyl]butanamide
CID 1371979
N-(4-butoxyphenyl)butanamide
CID 4939679
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
N-[3-acetyl-4-[(2-chlorophenyl)methoxy]phenyl]butanamide
CID 31471763
N-[3-acetyl-4-[2-(cycloheptylamino)-2-oxoethoxy]phenyl]butanamide
CID 31471779
N-(4-decoxyphenyl)butanamide
CID 143303175

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide?
The IUPAC name of N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide (CID 31471787) is N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide.
What is the SMILES notation for N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide?
The canonical SMILES for N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide is CCCC(=O)Nc1ccc(OCCOc2ccc(Br)cc2)c(C(C)=O)c1.
What is the InChIKey of N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide?
The InChIKey is IRPPUOCKFLBYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-3-4-20(24)22-16-7-10-19(18(13-16)14(2)23)26-12-11-25-17-8-5-15(21)6-9-17/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,24).
What are the key properties of N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide?
N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide has a molecular weight of 420.30 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide is sourced from PubChem (CID 31471787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).