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

C14H19BrN4O — CID 82799287

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CCN3CCCC3C2)c(Br)c1
InChIInChI=1S/C14H19BrN4O/c15-12-8-10(14(16)17-20)3-4-13(12)19-7-6-18-5-1-2-11(18)9-19/h3-4,8,11,20H,1-2,5-7,9H2,(H2,16,17)
InChIKeyDOYHDURLDGYTJD-UHFFFAOYSA-N
MW339.24 g/mol
LogP1.83
Rot. Bonds2

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

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide (PubChem CID 82799287) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide
PubChem CID82799287
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CCN3CCCC3C2)c(Br)c1
InChIInChI=1S/C14H19BrN4O/c15-12-8-10(14(16)17-20)3-4-13(12)19-7-6-18-5-1-2-11(18)9-19/h3-4,8,11,20H,1-2,5-7,9H2,(H2,16,17)
InChIKeyDOYHDURLDGYTJD-UHFFFAOYSA-N
XLogP1.83
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 51.83
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

3-bromo-4-(3-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 82799177
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide
CID 82787021
3-bromo-4-[3-(dimethylamino)piperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 82799919
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chloro-N'-hydroxybenzenecarboximidamide
CID 79916259
3-bromo-4-[4-(dimethylamino)piperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 82799389
3-bromo-4-(4-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 82799600
3-bromo-4-(2,6-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 82799275
3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide
CID 82786930
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide
CID 79916493
3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
CID 107404742
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid
CID 114895895
3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
CID 77073276

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide (CID 82799287) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(N2CCN3CCCC3C2)c(Br)c1.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide?
The InChIKey is DOYHDURLDGYTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c15-12-8-10(14(16)17-20)3-4-13(12)19-7-6-18-5-1-2-11(18)9-19/h3-4,8,11,20H,1-2,5-7,9H2,(H2,16,17).
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide has a molecular weight of 339.24 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 82799287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).