5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide

C15H22N4O — CID 79945394

IUPAC5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide
SMILESCC1CN2CCCC2CN1c1ccc(N)cc1C(N)=O
InChIInChI=1S/C15H22N4O/c1-10-8-18-6-2-3-12(18)9-19(10)14-5-4-11(16)7-13(14)15(17)20/h4-5,7,10,12H,2-3,6,8-9,16H2,1H3,(H2,17,20)
InChIKeySXNKAJFZANVDCO-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.04
Rot. Bonds2

About 5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide

5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide (PubChem CID 79945394) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide.

Molecular Properties

Compound Name5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide
PubChem CID79945394
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide
SMILESCC1CN2CCCC2CN1c1ccc(N)cc1C(N)=O
InChIInChI=1S/C15H22N4O/c1-10-8-18-6-2-3-12(18)9-19(10)14-5-4-11(16)7-13(14)15(17)20/h4-5,7,10,12H,2-3,6,8-9,16H2,1H3,(H2,17,20)
InChIKeySXNKAJFZANVDCO-UHFFFAOYSA-N
XLogP1.04
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzoic acid
CID 82800382
5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 79938707
4-amino-N-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide
CID 79927793
3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79918833
4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
CID 114904112
3-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline
CID 79931599
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid
CID 80517230
2-(4-bromo-2-ethylphenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 81289207
3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide
CID 79921407
5-amino-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carboxamide
CID 114407032
5-amino-2-[2-(hydroxymethyl)piperidin-1-yl]benzamide
CID 61407227
[3-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methanamine
CID 79941249

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide?
The IUPAC name of 5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide (CID 79945394) is 5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide.
What is the SMILES notation for 5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide?
The canonical SMILES for 5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide is CC1CN2CCCC2CN1c1ccc(N)cc1C(N)=O.
What is the InChIKey of 5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide?
The InChIKey is SXNKAJFZANVDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-10-8-18-6-2-3-12(18)9-19(10)14-5-4-11(16)7-13(14)15(17)20/h4-5,7,10,12H,2-3,6,8-9,16H2,1H3,(H2,17,20).
What are the key properties of 5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide?
5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide has a molecular weight of 274.37 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide is sourced from PubChem (CID 79945394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).