3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile

C17H21N3O3 — CID 95582705

IUPAC3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(=O)N1CCCN(C(=O)[C@@H](C)Oc2cccc(C#N)c2)CC1
InChIInChI=1S/C17H21N3O3/c1-13(23-16-6-3-5-15(11-16)12-18)17(22)20-8-4-7-19(9-10-20)14(2)21/h3,5-6,11,13H,4,7-10H2,1-2H3/t13-/m1/s1
InChIKeyGERTWFSCOYAQTL-CYBMUJFWSA-N
MW315.37 g/mol
LogP1.41
Rot. Bonds3

About 3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile

3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 95582705) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID95582705
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(=O)N1CCCN(C(=O)[C@@H](C)Oc2cccc(C#N)c2)CC1
InChIInChI=1S/C17H21N3O3/c1-13(23-16-6-3-5-15(11-16)12-18)17(22)20-8-4-7-19(9-10-20)14(2)21/h3,5-6,11,13H,4,7-10H2,1-2H3/t13-/m1/s1
InChIKeyGERTWFSCOYAQTL-CYBMUJFWSA-N
XLogP1.41
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile
CID 94199628
3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95582702
1-(4-acetylpiperazin-1-yl)-2-(3-fluorophenoxy)propan-1-one
CID 86925844
2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95290966
3-[(2S)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 129427727
4-[2-(3-cyanophenoxy)propanoyl]morpholine-2-carboxylic acid
CID 154750600
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
2-(3-cyanophenoxy)-N-methylpropanamide
CID 43085589
2-(3-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 78767912
3-[(2S)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95582724
3-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 56819838

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile (CID 95582705) is 3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile is CC(=O)N1CCCN(C(=O)[C@@H](C)Oc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is GERTWFSCOYAQTL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-13(23-16-6-3-5-15(11-16)12-18)17(22)20-8-4-7-19(9-10-20)14(2)21/h3,5-6,11,13H,4,7-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 315.37 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 95582705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).