2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile

C18H25N3O — CID 142658800

IUPAC2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCN1CCN2CCCCC2C1
InChIInChI=1S/C18H25N3O/c19-14-16-6-1-2-8-18(16)22-13-5-9-20-11-12-21-10-4-3-7-17(21)15-20/h1-2,6,8,17H,3-5,7,9-13,15H2
InChIKeyHEUOHRVOGHHDHH-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.50
Rot. Bonds5

About 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile

2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile (PubChem CID 142658800) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
PubChem CID142658800
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCN1CCN2CCCCC2C1
InChIInChI=1S/C18H25N3O/c19-14-16-6-1-2-8-18(16)22-13-5-9-20-11-12-21-10-4-3-7-17(21)15-20/h1-2,6,8,17H,3-5,7,9-13,15H2
InChIKeyHEUOHRVOGHHDHH-UHFFFAOYSA-N
XLogP2.50
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
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2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline
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2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
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CID 43288613
2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile
CID 82752492
2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7379961
2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile?
The IUPAC name of 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile (CID 142658800) is 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile.
What is the SMILES notation for 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile?
The canonical SMILES for 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile is N#Cc1ccccc1OCCCN1CCN2CCCCC2C1.
What is the InChIKey of 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile?
The InChIKey is HEUOHRVOGHHDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c19-14-16-6-1-2-8-18(16)22-13-5-9-20-11-12-21-10-4-3-7-17(21)15-20/h1-2,6,8,17H,3-5,7,9-13,15H2.
What are the key properties of 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile?
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile has a molecular weight of 299.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile is sourced from PubChem (CID 142658800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).