2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile

C20H22FN3O — CID 86825032

IUPAC2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCN1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O/c21-18-6-8-19(9-7-18)24-11-3-10-23(12-13-24)14-15-25-20-5-2-1-4-17(20)16-22/h1-2,4-9H,3,10-15H2
InChIKeyPLVZARVOPQSRDJ-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.29
Rot. Bonds5

About 2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile

2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile (PubChem CID 86825032) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile
PubChem CID86825032
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCN1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O/c21-18-6-8-19(9-7-18)24-11-3-10-23(12-13-24)14-15-25-20-5-2-1-4-17(20)16-22/h1-2,4-9H,3,10-15H2
InChIKeyPLVZARVOPQSRDJ-UHFFFAOYSA-N
XLogP3.29
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
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2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile
CID 136574461
2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile
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2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62989022
2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
CID 49234217
2-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714068
2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2992837
N-(2-cyanophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
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2-[2-(5-fluoro-2-oxo-1-pyridinyl)ethoxy]benzonitrile
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2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile
CID 107392613
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
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1-[2-(2-cyanophenoxy)ethyl]piperidine-4-carboxamide
CID 43288683

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile (CID 86825032) is 2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile is N#Cc1ccccc1OCCN1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile?
The InChIKey is PLVZARVOPQSRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O/c21-18-6-8-19(9-7-18)24-11-3-10-23(12-13-24)14-15-25-20-5-2-1-4-17(20)16-22/h1-2,4-9H,3,10-15H2.
What are the key properties of 2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile?
2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile has a molecular weight of 339.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 86825032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).