1-cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one

C28H35NO2 — CID 15105859

IUPAC1-cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one
SMILESCN(CC#CCCC(=O)C(O)(c1ccccc1)C1CCCCC1)CCc1ccccc1
InChIInChI=1S/C28H35NO2/c1-29(23-21-24-14-6-2-7-15-24)22-13-5-12-20-27(30)28(31,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-3,6-9,14-17,26,31H,4,10-12,18-23H2,1H3
InChIKeyKKRIYXWETOVMFM-UHFFFAOYSA-N
MW417.59 g/mol
LogP4.98
Rot. Bonds9

About 1-cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one

1-cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one (PubChem CID 15105859) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is 1-cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one.

Molecular Properties

Compound Name1-cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one
PubChem CID15105859
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name1-cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one
SMILESCN(CC#CCCC(=O)C(O)(c1ccccc1)C1CCCCC1)CCc1ccccc1
InChIInChI=1S/C28H35NO2/c1-29(23-21-24-14-6-2-7-15-24)22-13-5-12-20-27(30)28(31,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-3,6-9,14-17,26,31H,4,10-12,18-23H2,1H3
InChIKeyKKRIYXWETOVMFM-UHFFFAOYSA-N
XLogP4.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.98
H-Bond Donors ≤ 51
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-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one?
The IUPAC name of 1-cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one (CID 15105859) is 1-cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one.
What is the SMILES notation for 1-cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one?
The canonical SMILES for 1-cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one is CN(CC#CCCC(=O)C(O)(c1ccccc1)C1CCCCC1)CCc1ccccc1.
What is the InChIKey of 1-cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one?
The InChIKey is KKRIYXWETOVMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO2/c1-29(23-21-24-14-6-2-7-15-24)22-13-5-12-20-27(30)28(31,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-3,6-9,14-17,26,31H,4,10-12,18-23H2,1H3.
What are the key properties of 1-cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one?
1-cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one has a molecular weight of 417.59 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one is sourced from PubChem (CID 15105859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).