4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide

C15H21BrN4O — CID 114904112

IUPAC4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
SMILESCC1CN2CCCC2CN1c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C15H21BrN4O/c1-10-8-19-6-2-3-12(19)9-20(10)14-7-11(16)4-5-13(14)15(17)18-21/h4-5,7,10,12,21H,2-3,6,8-9H2,1H3,(H2,17,18)
InChIKeyIHXLIGHSGQTGQI-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.22
Rot. Bonds2

About 4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide

4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide (PubChem CID 114904112) has the molecular formula C15H21BrN4O and a molecular weight of 353.26 g/mol. Its IUPAC name is 4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
PubChem CID114904112
Molecular FormulaC15H21BrN4O
Molecular Weight353.26 g/mol
Exact Mass352.09
IUPAC Name4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
SMILESCC1CN2CCCC2CN1c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C15H21BrN4O/c1-10-8-19-6-2-3-12(19)9-20(10)14-7-11(16)4-5-13(14)15(17)18-21/h4-5,7,10,12,21H,2-3,6,8-9H2,1H3,(H2,17,18)
InChIKeyIHXLIGHSGQTGQI-UHFFFAOYSA-N
XLogP2.22
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-bromo-2-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943873
N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide
CID 79937813
2-(4-bromo-2-ethylphenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 81289207
2-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922449
3-chloro-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-4-carboximidamide
CID 136739516
2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide
CID 114903972
4-bromo-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114903960
N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide
CID 136906851
5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide
CID 79945394
1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine
CID 79921173
4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114903868
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide
CID 114903916

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide?
The IUPAC name of 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) is 4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide is CC1CN2CCCC2CN1c1cc(Br)ccc1/C(N)=N/O.
What is the InChIKey of 4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide?
The InChIKey is IHXLIGHSGQTGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O/c1-10-8-19-6-2-3-12(19)9-20(10)14-7-11(16)4-5-13(14)15(17)18-21/h4-5,7,10,12,21H,2-3,6,8-9H2,1H3,(H2,17,18).
What are the key properties of 4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide?
4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide has a molecular weight of 353.26 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide is sourced from PubChem (CID 114904112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).