N-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide

C21H31BrN2O3 — CID 108561147

IUPACN-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide
SMILESCC(=O)N1CCC(NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)CC1
InChIInChI=1S/C21H31BrN2O3/c1-15(25)24-11-9-17(10-12-24)23-20(26)6-5-13-27-19-8-7-16(14-18(19)22)21(2,3)4/h7-8,14,17H,5-6,9-13H2,1-4H3,(H,23,26)
InChIKeyVHQZHVLETABCLC-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.03
Rot. Bonds6

About N-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide

N-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide (PubChem CID 108561147) has the molecular formula C21H31BrN2O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide.

Molecular Properties

Compound NameN-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide
PubChem CID108561147
Molecular FormulaC21H31BrN2O3
Molecular Weight439.39 g/mol
Exact Mass438.15
IUPAC NameN-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide
SMILESCC(=O)N1CCC(NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)CC1
InChIInChI=1S/C21H31BrN2O3/c1-15(25)24-11-9-17(10-12-24)23-20(26)6-5-13-27-19-8-7-16(14-18(19)22)21(2,3)4/h7-8,14,17H,5-6,9-13H2,1-4H3,(H,23,26)
InChIKeyVHQZHVLETABCLC-UHFFFAOYSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.03
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

tert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate
CID 108882271
N-(1-acetylpiperidin-4-yl)-4-(2-methylphenoxy)butanamide
CID 108561273
4-(4-bromo-2-chlorophenoxy)-N-(1-propanoylpiperidin-4-yl)butanamide
CID 108553543
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea
CID 108882155
4-(2-bromo-4-ethylphenoxy)-N-cyclohexylbutanamide
CID 19201332
4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide
CID 19201321
4-(2-bromo-4-tert-butylphenoxy)-N-phenylbutanamide
CID 19201486
4-(2-bromo-4-tert-butylphenoxy)-N-(2-methylpropyl)butanamide
CID 19201294
N-[1-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108565383
4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide
CID 19201307
1-N',9-N'-bis[2-(2-bromo-4-tert-butylphenoxy)acetyl]nonanedihydrazide
CID 4922528
4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide
CID 108553546

Frequently Asked Questions

What is the IUPAC name of N-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide?
The IUPAC name of N-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide (CID 108561147) is N-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide.
What is the SMILES notation for N-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide?
The canonical SMILES for N-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide is CC(=O)N1CCC(NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)CC1.
What is the InChIKey of N-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide?
The InChIKey is VHQZHVLETABCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O3/c1-15(25)24-11-9-17(10-12-24)23-20(26)6-5-13-27-19-8-7-16(14-18(19)22)21(2,3)4/h7-8,14,17H,5-6,9-13H2,1-4H3,(H,23,26).
What are the key properties of N-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide?
N-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide has a molecular weight of 439.39 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide is sourced from PubChem (CID 108561147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).