3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one

C22H25NO — CID 135079321

IUPAC3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one
SMILESCCN(CC)c1ccccc1CC(C#Cc1ccccc1)C(C)=O
InChIInChI=1S/C22H25NO/c1-4-23(5-2)22-14-10-9-13-21(22)17-20(18(3)24)16-15-19-11-7-6-8-12-19/h6-14,20H,4-5,17H2,1-3H3
InChIKeyDAGITXAVGUPNJB-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.33
Rot. Bonds6

About 3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one

3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one (PubChem CID 135079321) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one.

Molecular Properties

Compound Name3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one
PubChem CID135079321
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one
SMILESCCN(CC)c1ccccc1CC(C#Cc1ccccc1)C(C)=O
InChIInChI=1S/C22H25NO/c1-4-23(5-2)22-14-10-9-13-21(22)17-20(18(3)24)16-15-19-11-7-6-8-12-19/h6-14,20H,4-5,17H2,1-3H3
InChIKeyDAGITXAVGUPNJB-UHFFFAOYSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.33
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

3-[2-(diethylamino)phenyl]-2-methylpropanoic acid
CID 117342727
3-[2-(diethylamino)phenyl]propanoic acid
CID 28807035
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
(4S)-4-hydroxy-6-phenylhex-5-yn-2-one
CID 130635679
3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione
CID 134843042
1-phenylhex-1-yn-3-yl acetate
CID 3718718
phenyl 2-ethyl-4-phenylbut-3-ynoate
CID 132532446
(4S)-4-methyl-6-phenylhex-5-yn-2-one
CID 138979864
2-[2-(diethylamino)benzoyl]benzoic acid
CID 151183453
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070
(3S)-1,5-diphenylpent-1-yn-3-ol
CID 54756336
3-[2-(diethylamino)phenyl]propanal
CID 117293834

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one?
The IUPAC name of 3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one (CID 135079321) is 3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one.
What is the SMILES notation for 3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one?
The canonical SMILES for 3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one is CCN(CC)c1ccccc1CC(C#Cc1ccccc1)C(C)=O.
What is the InChIKey of 3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one?
The InChIKey is DAGITXAVGUPNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO/c1-4-23(5-2)22-14-10-9-13-21(22)17-20(18(3)24)16-15-19-11-7-6-8-12-19/h6-14,20H,4-5,17H2,1-3H3.
What are the key properties of 3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one?
3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one has a molecular weight of 319.45 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one is sourced from PubChem (CID 135079321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).