7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one

C23H33NO2 — CID 19817213

IUPAC7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one
SMILESCC(C)(C)NCC#CCCC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C23H33NO2/c1-22(2,3)24-18-12-6-11-17-21(25)23(26,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,7-8,13-14,20,24,26H,5,9-11,15-18H2,1-3H3
InChIKeyWVHUNUGPJVUITG-UHFFFAOYSA-N
MW355.52 g/mol
LogP4.20
Rot. Bonds6

About 7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one

7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one (PubChem CID 19817213) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one.

Molecular Properties

Compound Name7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one
PubChem CID19817213
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one
SMILESCC(C)(C)NCC#CCCC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C23H33NO2/c1-22(2,3)24-18-12-6-11-17-21(25)23(26,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,7-8,13-14,20,24,26H,5,9-11,15-18H2,1-3H3
InChIKeyWVHUNUGPJVUITG-UHFFFAOYSA-N
XLogP4.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one
CID 15105857
(4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride
CID 10088596
2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride
CID 19775509
2-cyclohexyl-2-hydroxy-2-phenyl-N-(4-piperidin-1-ylbut-2-ynyl)acetamide
CID 15023468
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
2-cyclopentyl-2-hydroxy-2-phenylacetohydrazide
CID 71945316
2-cyclohexyl-2-hydroxy-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-2-phenylacetamide
CID 14931307
methyl 2-cyclopropyl-2-hydroxy-2-phenylacetate
CID 23323992
1-cyclohexyl-1-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylpropan-2-one
CID 10247985
1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one
CID 59842499
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092

Frequently Asked Questions

What is the IUPAC name of 7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one?
The IUPAC name of 7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one (CID 19817213) is 7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one.
What is the SMILES notation for 7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one?
The canonical SMILES for 7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one is CC(C)(C)NCC#CCCC(=O)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of 7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one?
The InChIKey is WVHUNUGPJVUITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-22(2,3)24-18-12-6-11-17-21(25)23(26,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,7-8,13-14,20,24,26H,5,9-11,15-18H2,1-3H3.
What are the key properties of 7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one?
7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one has a molecular weight of 355.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one is sourced from PubChem (CID 19817213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).