3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile

C16H19N3O2 — CID 62878066

IUPAC3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile
SMILESCC(=O)N1CCCN(C(=O)C(C#N)c2ccccc2)CC1
InChIInChI=1S/C16H19N3O2/c1-13(20)18-8-5-9-19(11-10-18)16(21)15(12-17)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-11H2,1H3
InChIKeyCIRLBLLQPFJNGG-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.37
Rot. Bonds2

About 3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile

3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile (PubChem CID 62878066) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile
PubChem CID62878066
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile
SMILESCC(=O)N1CCCN(C(=O)C(C#N)c2ccccc2)CC1
InChIInChI=1S/C16H19N3O2/c1-13(20)18-8-5-9-19(11-10-18)16(21)15(12-17)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-11H2,1H3
InChIKeyCIRLBLLQPFJNGG-UHFFFAOYSA-N
XLogP1.37
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62877694
3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile
CID 55154093
3-(4-hydroxypiperidin-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62878930
1-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 5069183
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone
CID 75864681
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-2-phenylethanone
CID 22691647
3-oxo-3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-2-phenylpropanenitrile
CID 79096457
2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
(2S)-2-hydroxy-2-phenyl-1-piperidin-1-ylethanone
CID 11257941
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
(2R)-2-hydroxy-2-phenyl-1-piperidin-1-ylethanone
CID 25233871

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile (CID 62878066) is 3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile is CC(=O)N1CCCN(C(=O)C(C#N)c2ccccc2)CC1.
What is the InChIKey of 3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is CIRLBLLQPFJNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-13(20)18-8-5-9-19(11-10-18)16(21)15(12-17)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-11H2,1H3.
What are the key properties of 3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile?
3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 285.35 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 62878066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).