1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone

C16H23N3O — CID 104529017

IUPAC1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN3CCCCC3C2)cc1N
InChIInChI=1S/C16H23N3O/c1-12(20)15-6-5-13(10-16(15)17)19-9-8-18-7-3-2-4-14(18)11-19/h5-6,10,14H,2-4,7-9,11,17H2,1H3
InChIKeyXPYAIWFXRPURKJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.15
Rot. Bonds2

About 1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone

1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone (PubChem CID 104529017) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
PubChem CID104529017
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN3CCCCC3C2)cc1N
InChIInChI=1S/C16H23N3O/c1-12(20)15-6-5-13(10-16(15)17)19-9-8-18-7-3-2-4-14(18)11-19/h5-6,10,14H,2-4,7-9,11,17H2,1H3
InChIKeyXPYAIWFXRPURKJ-UHFFFAOYSA-N
XLogP2.15
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 104528817
1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]ethanone
CID 79938459
methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate
CID 79915924
1-[2-amino-4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
CID 104528170
1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 104529165
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid
CID 175538610
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79934834
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 79938702
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethoxyaniline
CID 79932420
1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone
CID 104528853
1-[2-amino-4-(2-methylmorpholin-4-yl)phenyl]ethanone
CID 104528165
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyaniline
CID 70565510

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone (CID 104529017) is 1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone is CC(=O)c1ccc(N2CCN3CCCCC3C2)cc1N.
What is the InChIKey of 1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone?
The InChIKey is XPYAIWFXRPURKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12(20)15-6-5-13(10-16(15)17)19-9-8-18-7-3-2-4-14(18)11-19/h5-6,10,14H,2-4,7-9,11,17H2,1H3.
What are the key properties of 1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone?
1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone has a molecular weight of 273.38 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone is sourced from PubChem (CID 104529017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).