N-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide

C21H23BrN2O4 — CID 60615622

IUPACN-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide
SMILESCC(=O)c1cccc(OCCCC(=O)NCCNC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C21H23BrN2O4/c1-15(25)16-5-3-8-19(14-16)28-12-4-9-20(26)23-10-11-24-21(27)17-6-2-7-18(22)13-17/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyCBNLEEHIVYTHFS-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.36
Rot. Bonds10

About N-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide

N-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide (PubChem CID 60615622) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is N-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide
PubChem CID60615622
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC NameN-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide
SMILESCC(=O)c1cccc(OCCCC(=O)NCCNC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C21H23BrN2O4/c1-15(25)16-5-3-8-19(14-16)28-12-4-9-20(26)23-10-11-24-21(27)17-6-2-7-18(22)13-17/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyCBNLEEHIVYTHFS-UHFFFAOYSA-N
XLogP3.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide
CID 108539699
3-methyl-N-[2-(4-phenoxybutanoylamino)ethyl]benzamide
CID 108541759
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
4-bromo-N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]benzamide
CID 60549507
4-(3-acetylphenoxy)-N-[2-(4-aminophenyl)ethyl]butanamide;hydrochloride
CID 119549182
3-propoxy-N-[3-[(3-propoxybenzoyl)amino]propyl]benzamide
CID 4960565
4-(3-acetylphenoxy)-N-[(2R)-2-(ethylamino)propyl]butanamide
CID 120654445
N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119746365
[3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate
CID 108537486
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
3-bromo-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 27173443

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide?
The IUPAC name of N-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide (CID 60615622) is N-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide.
What is the SMILES notation for N-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide?
The canonical SMILES for N-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide is CC(=O)c1cccc(OCCCC(=O)NCCNC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of N-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide?
The InChIKey is CBNLEEHIVYTHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-15(25)16-5-3-8-19(14-16)28-12-4-9-20(26)23-10-11-24-21(27)17-6-2-7-18(22)13-17/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide?
N-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide has a molecular weight of 447.33 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide is sourced from PubChem (CID 60615622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).