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

C14H20N4 — CID 79938375

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCN3CCCC3C2)cc1
InChIInChI=1S/C14H20N4/c15-14(16)11-3-5-12(6-4-11)18-9-8-17-7-1-2-13(17)10-18/h3-6,13H,1-2,7-10H2,(H3,15,16)
InChIKeyZJDJGIHXPULBSI-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.26
Rot. Bonds2

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

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide (PubChem CID 79938375) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
PubChem CID79938375
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCN3CCCC3C2)cc1
InChIInChI=1S/C14H20N4/c15-14(16)11-3-5-12(6-4-11)18-9-8-17-7-1-2-13(17)10-18/h3-6,13H,1-2,7-10H2,(H3,15,16)
InChIKeyZJDJGIHXPULBSI-UHFFFAOYSA-N
XLogP1.26
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-piperidin-1-ylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922742
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79934834
4-(3-phenylpyrrolidin-1-yl)benzenecarboximidamide
CID 62132830
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848
(1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide
CID 172978817
4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide
CID 103534085
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methylpyridine-4-carboximidamide
CID 114769109
2-(4-tert-butylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930919
1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 63150977
3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide
CID 82786930
4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 63170241
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide
CID 114893094

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)benzenecarboximidamide?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide (CID 79938375) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCN3CCCC3C2)cc1.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide?
The InChIKey is ZJDJGIHXPULBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c15-14(16)11-3-5-12(6-4-11)18-9-8-17-7-1-2-13(17)10-18/h3-6,13H,1-2,7-10H2,(H3,15,16).
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide has a molecular weight of 244.34 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 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)benzenecarboximidamide is sourced from PubChem (CID 79938375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).