3-(N-[2-(3-bromo-1-adamantyl)acetyl]-4-fluoroanilino)propanamide

C21H26BrFN2O2 — CID 134016098

IUPAC3-(N-[2-(3-bromo-1-adamantyl)acetyl]-4-fluoroanilino)propanamide
SMILESNC(=O)CCN(C(=O)CC12CC3CC(CC(Br)(C3)C1)C2)c1ccc(F)cc1
InChIInChI=1S/C21H26BrFN2O2/c22-21-10-14-7-15(11-21)9-20(8-14,13-21)12-19(27)25(6-5-18(24)26)17-3-1-16(23)2-4-17/h1-4,14-15H,5-13H2,(H2,24,26)
InChIKeyJKPQQVABUVGFGN-UHFFFAOYSA-N
MW437.35 g/mol
LogP4.16
Rot. Bonds6

About 3-(N-[2-(3-bromo-1-adamantyl)acetyl]-4-fluoroanilino)propanamide

3-(N-[2-(3-bromo-1-adamantyl)acetyl]-4-fluoroanilino)propanamide (PubChem CID 134016098) has the molecular formula C21H26BrFN2O2 and a molecular weight of 437.35 g/mol. Its IUPAC name is 3-(N-[2-(3-bromo-1-adamantyl)acetyl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-(3-bromo-1-adamantyl)acetyl]-4-fluoroanilino)propanamide
PubChem CID134016098
Molecular FormulaC21H26BrFN2O2
Molecular Weight437.35 g/mol
Exact Mass436.12
IUPAC Name3-(N-[2-(3-bromo-1-adamantyl)acetyl]-4-fluoroanilino)propanamide
SMILESNC(=O)CCN(C(=O)CC12CC3CC(CC(Br)(C3)C1)C2)c1ccc(F)cc1
InChIInChI=1S/C21H26BrFN2O2/c22-21-10-14-7-15(11-21)9-20(8-14,13-21)12-19(27)25(6-5-18(24)26)17-3-1-16(23)2-4-17/h1-4,14-15H,5-13H2,(H2,24,26)
InChIKeyJKPQQVABUVGFGN-UHFFFAOYSA-N
XLogP4.16
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(N-[2-(4-ethylpiperazin-1-yl)acetyl]-4-fluoroanilino)propanamide
CID 39980549
3-(4-fluoro-N-(2-morpholin-4-ylacetyl)anilino)propanamide
CID 39980651
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate
CID 55448128
3-(N-[2-[(2-anilino-2-oxoethyl)-methylamino]acetyl]-4-fluoroanilino)propanamide
CID 55639254
2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60581422
3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide
CID 27316862
4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide
CID 2370309
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98173341
3-(4-fluoro-N-[2-(4-methoxyphenoxy)acetyl]anilino)propanamide
CID 17419390
3-(4-fluoro-N-(2-naphthalen-2-ylacetyl)anilino)propanamide
CID 134016137
3-(4-fluoro-N-[2-[2-(4-fluorophenoxy)ethyl-methylamino]acetyl]anilino)propanamide
CID 34721565
3-(3-bromo-1-adamantyl)propanoic acid
CID 2802822

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-(3-bromo-1-adamantyl)acetyl]-4-fluoroanilino)propanamide?
The IUPAC name of 3-(N-[2-(3-bromo-1-adamantyl)acetyl]-4-fluoroanilino)propanamide (CID 134016098) is 3-(N-[2-(3-bromo-1-adamantyl)acetyl]-4-fluoroanilino)propanamide.
What is the SMILES notation for 3-(N-[2-(3-bromo-1-adamantyl)acetyl]-4-fluoroanilino)propanamide?
The canonical SMILES for 3-(N-[2-(3-bromo-1-adamantyl)acetyl]-4-fluoroanilino)propanamide is NC(=O)CCN(C(=O)CC12CC3CC(CC(Br)(C3)C1)C2)c1ccc(F)cc1.
What is the InChIKey of 3-(N-[2-(3-bromo-1-adamantyl)acetyl]-4-fluoroanilino)propanamide?
The InChIKey is JKPQQVABUVGFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN2O2/c22-21-10-14-7-15(11-21)9-20(8-14,13-21)12-19(27)25(6-5-18(24)26)17-3-1-16(23)2-4-17/h1-4,14-15H,5-13H2,(H2,24,26).
What are the key properties of 3-(N-[2-(3-bromo-1-adamantyl)acetyl]-4-fluoroanilino)propanamide?
3-(N-[2-(3-bromo-1-adamantyl)acetyl]-4-fluoroanilino)propanamide has a molecular weight of 437.35 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-(3-bromo-1-adamantyl)acetyl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 134016098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).