1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone

C25H25N3O — CID 158711828

IUPAC1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone
SMILESO=C(Cc1cccc(-n2ccnc2)c1)c1cccc(C#CC2CCCCNC2)c1
InChIInChI=1S/C25H25N3O/c29-25(17-22-7-4-9-24(16-22)28-14-13-27-19-28)23-8-3-6-20(15-23)10-11-21-5-1-2-12-26-18-21/h3-4,6-9,13-16,19,21,26H,1-2,5,12,17-18H2
InChIKeyDAMBNGWBHGCGEG-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.04
Rot. Bonds4

About 1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone

1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone (PubChem CID 158711828) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone
PubChem CID158711828
Molecular FormulaC25H25N3O
Molecular Weight383.50 g/mol
Exact Mass383.20
IUPAC Name1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone
SMILESO=C(Cc1cccc(-n2ccnc2)c1)c1cccc(C#CC2CCCCNC2)c1
InChIInChI=1S/C25H25N3O/c29-25(17-22-7-4-9-24(16-22)28-14-13-27-19-28)23-8-3-6-20(15-23)10-11-21-5-1-2-12-26-18-21/h3-4,6-9,13-16,19,21,26H,1-2,5,12,17-18H2
InChIKeyDAMBNGWBHGCGEG-UHFFFAOYSA-N
XLogP4.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone
CID 158569619
1-(3-imidazol-1-ylphenyl)propan-2-one
CID 82607597
2-(3-imidazol-1-ylphenyl)-1-thiophen-2-ylethanone;hydrobromide
CID 173193953
ethane;1-[3-[2-(1H-imidazol-5-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone;2-(3-imidazol-1-ylphenyl)-1-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]ethanone;2-(3-imidazol-1-ylphenyl)-1-[3-[2-(1,3-thiazol-5-yl)ethynyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]ethanone
CID 162283072
(3-imidazol-1-ylphenyl)-piperazin-1-ylmethanone
CID 164591408
3-[2-(3-chlorophenyl)ethynyl]piperidine
CID 141169044
[2-(4-ethylphenyl)piperazin-1-yl]-(3-imidazol-1-ylphenyl)methanone
CID 120740821
3-(2-phenylethynyl)piperidine
CID 71302817
[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid
CID 22448752
3-imidazol-1-yl-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 154748801
1-[3-(bromomethyl)phenyl]imidazole;hydrobromide
CID 72710327
[(3R)-3-hydroxypyrrolidin-1-yl]-(3-imidazol-1-ylphenyl)methanone
CID 111561042

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone?
The IUPAC name of 1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone (CID 158711828) is 1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone.
What is the SMILES notation for 1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone?
The canonical SMILES for 1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone is O=C(Cc1cccc(-n2ccnc2)c1)c1cccc(C#CC2CCCCNC2)c1.
What is the InChIKey of 1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone?
The InChIKey is DAMBNGWBHGCGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O/c29-25(17-22-7-4-9-24(16-22)28-14-13-27-19-28)23-8-3-6-20(15-23)10-11-21-5-1-2-12-26-18-21/h3-4,6-9,13-16,19,21,26H,1-2,5,12,17-18H2.
What are the key properties of 1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone?
1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone has a molecular weight of 383.50 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone is sourced from PubChem (CID 158711828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).