4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile

C17H23N3O — CID 49235694

IUPAC4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CCCN3CCCC3C2)cc1
InChIInChI=1S/C17H23N3O/c18-13-15-4-6-17(7-5-15)21-12-11-19-8-2-10-20-9-1-3-16(20)14-19/h4-7,16H,1-3,8-12,14H2
InChIKeyOXWPFWTWSBXBDY-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.11
Rot. Bonds4

About 4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile

4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile (PubChem CID 49235694) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
PubChem CID49235694
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CCCN3CCCC3C2)cc1
InChIInChI=1S/C17H23N3O/c18-13-15-4-6-17(7-5-15)21-12-11-19-8-2-10-20-9-1-3-16(20)14-19/h4-7,16H,1-3,8-12,14H2
InChIKeyOXWPFWTWSBXBDY-UHFFFAOYSA-N
XLogP2.11
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 78954854
2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49235631
2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
CID 49234217
4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile
CID 61203832
1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxamide
CID 43213972
[1-[2-(4-cyanophenoxy)ethyl]piperidin-3-yl] carbamate
CID 70421145
2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49235633
methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
CID 79037643
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763
4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 63610370
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
4-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 115647831

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile (CID 49235694) is 4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile is N#Cc1ccc(OCCN2CCCN3CCCC3C2)cc1.
What is the InChIKey of 4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile?
The InChIKey is OXWPFWTWSBXBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c18-13-15-4-6-17(7-5-15)21-12-11-19-8-2-10-20-9-1-3-16(20)14-19/h4-7,16H,1-3,8-12,14H2.
What are the key properties of 4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile?
4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile is sourced from PubChem (CID 49235694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).