(7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one

C22H25NO — CID 154665818

IUPAC(7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one
SMILESC#CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO/c1-5-12-21(24)22(17-18(2)23(3)4,19-13-8-6-9-14-19)20-15-10-7-11-16-20/h1,6-11,13-16,18H,12,17H2,2-4H3/t18-/m0/s1
InChIKeyLLLMACFEYMJBLW-SFHVURJKSA-N
MW319.45 g/mol
LogP3.91
Rot. Bonds7

About (7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one

(7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one (PubChem CID 154665818) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is (7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one.

Molecular Properties

Compound Name(7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one
PubChem CID154665818
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name(7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one
SMILESC#CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO/c1-5-12-21(24)22(17-18(2)23(3)4,19-13-8-6-9-14-19)20-15-10-7-11-16-20/h1,6-11,13-16,18H,12,17H2,2-4H3/t18-/m0/s1
InChIKeyLLLMACFEYMJBLW-SFHVURJKSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide
CID 171389978
6-(dimethylamino)-4,4-diphenylheptan-3-one;ethane
CID 144673539
(4R)-4-(dimethylamino)-2,2-diphenylpentanamide
CID 51382597
6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride
CID 122684376
4-(dimethylamino)-2,2-diphenyl-N-propan-2-ylpentanamide;hydrochloride
CID 3032186
(E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid
CID 70524409
(4S)-4-(dimethylamino)-1-(4-ethylphenyl)-2,2-diphenylpentan-1-one
CID 154665815
(4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one
CID 164732602
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one
CID 11628651
5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one
CID 70561400
2-methyl-2-phenylhex-5-yn-3-one
CID 63084664
6-(dimethylamino)-4,4-diphenylheptan-2-one
CID 54516525

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one?
The IUPAC name of (7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one (CID 154665818) is (7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one.
What is the SMILES notation for (7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one?
The canonical SMILES for (7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one is C#CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one?
The InChIKey is LLLMACFEYMJBLW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25NO/c1-5-12-21(24)22(17-18(2)23(3)4,19-13-8-6-9-14-19)20-15-10-7-11-16-20/h1,6-11,13-16,18H,12,17H2,2-4H3/t18-/m0/s1.
What are the key properties of (7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one?
(7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one has a molecular weight of 319.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one is sourced from PubChem (CID 154665818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).