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

C16H24N4O — CID 79918391

IUPAC4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CN2CCN3CCCCC3C2)cc1
InChIInChI=1S/C16H24N4O/c17-16(18-21)14-6-4-13(5-7-14)11-19-9-10-20-8-2-1-3-15(20)12-19/h4-7,15,21H,1-3,8-12H2,(H2,17,18)
InChIKeySIMZBZXMBOHBGP-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.45
Rot. Bonds3

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

4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide (PubChem CID 79918391) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide
PubChem CID79918391
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CN2CCN3CCCCC3C2)cc1
InChIInChI=1S/C16H24N4O/c17-16(18-21)14-6-4-13(5-7-14)11-19-9-10-20-8-2-1-3-15(20)12-19/h4-7,15,21H,1-3,8-12H2,(H2,17,18)
InChIKeySIMZBZXMBOHBGP-UHFFFAOYSA-N
XLogP1.45
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.45
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

N'-hydroxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 76986935
4-[[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]benzamide
CID 95299028
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24701931
4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 63170241
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79932866
N'-hydroxy-4-[(3-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 102958373
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid
CID 105346116
N'-hydroxy-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 61406545
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline
CID 115557249

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide (CID 79918391) is 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(CN2CCN3CCCCC3C2)cc1.
What is the InChIKey of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is SIMZBZXMBOHBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c17-16(18-21)14-6-4-13(5-7-14)11-19-9-10-20-8-2-1-3-15(20)12-19/h4-7,15,21H,1-3,8-12H2,(H2,17,18).
What are the key properties of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide?
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 288.39 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 79918391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).