2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide

C15H21ClN4O — CID 79916493

IUPAC2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Cl)cc1N1CCN2CCCCC2C1
InChIInChI=1S/C15H21ClN4O/c16-11-4-5-13(15(17)18-21)14(9-11)20-8-7-19-6-2-1-3-12(19)10-20/h4-5,9,12,21H,1-3,6-8,10H2,(H2,17,18)
InChIKeyUSAGXTDIRDYIEX-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.11
Rot. Bonds2

About 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide (PubChem CID 79916493) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide
PubChem CID79916493
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Cl)cc1N1CCN2CCCCC2C1
InChIInChI=1S/C15H21ClN4O/c16-11-4-5-13(15(17)18-21)14(9-11)20-8-7-19-6-2-1-3-12(19)10-20/h4-5,9,12,21H,1-3,6-8,10H2,(H2,17,18)
InChIKeyUSAGXTDIRDYIEX-UHFFFAOYSA-N
XLogP2.11
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.11
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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chloro-N'-hydroxybenzenecarboximidamide
CID 79916259
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chlorobenzoic acid
CID 79924644
4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide
CID 79166568
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-chloroaniline
CID 113315828
4-chloro-N'-hydroxy-2-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114678753
2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chlorophenyl]ethanamine
CID 114861974
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chlorobenzaldehyde
CID 114844437
4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 79187962
2-(5-chloro-2-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929968
4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 77024630
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide
CID 82799287
4-bromo-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114903960

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide (CID 79916493) is 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(Cl)cc1N1CCN2CCCCC2C1.
What is the InChIKey of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide?
The InChIKey is USAGXTDIRDYIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O/c16-11-4-5-13(15(17)18-21)14(9-11)20-8-7-19-6-2-1-3-12(19)10-20/h4-5,9,12,21H,1-3,6-8,10H2,(H2,17,18).
What are the key properties of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide?
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide has a molecular weight of 308.81 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 79916493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).