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

C17H23N3O — CID 49234217

IUPAC2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCN1CCCN2CCCC2C1
InChIInChI=1S/C17H23N3O/c18-13-15-5-1-2-7-17(15)21-12-11-19-8-4-10-20-9-3-6-16(20)14-19/h1-2,5,7,16H,3-4,6,8-12,14H2
InChIKeyCHTIRPRKQVJNDH-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.11
Rot. Bonds4

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

2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile (PubChem CID 49234217) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
PubChem CID49234217
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCN1CCCN2CCCC2C1
InChIInChI=1S/C17H23N3O/c18-13-15-5-1-2-7-17(15)21-12-11-19-8-4-10-20-9-3-6-16(20)14-19/h1-2,5,7,16H,3-4,6,8-12,14H2
InChIKeyCHTIRPRKQVJNDH-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile (CID 49234217) is 2-[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 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile is N#Cc1ccccc1OCCN1CCCN2CCCC2C1.
What is the InChIKey of 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile?
The InChIKey is CHTIRPRKQVJNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c18-13-15-5-1-2-7-17(15)21-12-11-19-8-4-10-20-9-3-6-16(20)14-19/h1-2,5,7,16H,3-4,6,8-12,14H2.
What are the key properties of 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile?
2-[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 2-[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 49234217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).