N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide

C26H39NO2 — CID 4280324

IUPACN-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide
SMILESCC(NC(=O)CCCOc1ccc(C(C)(C)C)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H39NO2/c1-18(26-15-19-12-20(16-26)14-21(13-19)17-26)27-24(28)6-5-11-29-23-9-7-22(8-10-23)25(2,3)4/h7-10,18-21H,5-6,11-17H2,1-4H3,(H,27,28)
InChIKeyHPBMTDZFMJIHFB-UHFFFAOYSA-N
MW397.60 g/mol
LogP5.86
Rot. Bonds7

About N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide

N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide (PubChem CID 4280324) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide
PubChem CID4280324
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC NameN-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide
SMILESCC(NC(=O)CCCOc1ccc(C(C)(C)C)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H39NO2/c1-18(26-15-19-12-20(16-26)14-21(13-19)17-26)27-24(28)6-5-11-29-23-9-7-22(8-10-23)25(2,3)4/h7-10,18-21H,5-6,11-17H2,1-4H3,(H,27,28)
InChIKeyHPBMTDZFMJIHFB-UHFFFAOYSA-N
XLogP5.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-oxopropyl]-4-tert-butylbenzamide
CID 7929308
N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide
CID 40563664
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7929636
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7922692
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
4-[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethoxy]benzamide
CID 7931345
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 7695372
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7502158
N-[1-(1-adamantyl)ethyl]-4-methylpentanamide
CID 112789585
N-(2-amino-2-methylpropyl)-4-(4-tert-butylphenoxy)butanamide
CID 119626635
N-[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 9046358
N-[1-(1-adamantyl)ethyl]-2-aminoacetamide;hydrochloride
CID 119263793

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide (CID 4280324) is N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide is CC(NC(=O)CCCOc1ccc(C(C)(C)C)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide?
The InChIKey is HPBMTDZFMJIHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO2/c1-18(26-15-19-12-20(16-26)14-21(13-19)17-26)27-24(28)6-5-11-29-23-9-7-22(8-10-23)25(2,3)4/h7-10,18-21H,5-6,11-17H2,1-4H3,(H,27,28).
What are the key properties of N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide?
N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide has a molecular weight of 397.60 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide is sourced from PubChem (CID 4280324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).