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

C20H27NO2 — CID 15105857

IUPAC1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one
SMILESCNCC#CCCC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H27NO2/c1-21-16-10-4-9-15-19(22)20(23,17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2,5-6,11-12,18,21,23H,3,7-9,13-16H2,1H3
InChIKeyUBXLXXUCPJOIED-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.03
Rot. Bonds6

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

1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one (PubChem CID 15105857) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one.

Molecular Properties

Compound Name1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one
PubChem CID15105857
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one
SMILESCNCC#CCCC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H27NO2/c1-21-16-10-4-9-15-19(22)20(23,17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2,5-6,11-12,18,21,23H,3,7-9,13-16H2,1H3
InChIKeyUBXLXXUCPJOIED-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one?
The IUPAC name of 1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one (CID 15105857) is 1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one.
What is the SMILES notation for 1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one?
The canonical SMILES for 1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one is CNCC#CCCC(=O)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one?
The InChIKey is UBXLXXUCPJOIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-21-16-10-4-9-15-19(22)20(23,17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2,5-6,11-12,18,21,23H,3,7-9,13-16H2,1H3.
What are the key properties of 1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one?
1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one has a molecular weight of 313.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one is sourced from PubChem (CID 15105857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).