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

C17H26N4 — CID 79928340

IUPAC3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CN1CC2CCCN2CC1C)c1ccccc1
InChIInChI=1S/C17H26N4/c1-13-10-20-9-5-8-15(20)11-21(13)12-16(17(18)19)14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3,(H3,18,19)
InChIKeyVKRWIXCAYRHXLF-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.87
Rot. Bonds4

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

3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropanimidamide (PubChem CID 79928340) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropanimidamide
PubChem CID79928340
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CN1CC2CCCN2CC1C)c1ccccc1
InChIInChI=1S/C17H26N4/c1-13-10-20-9-5-8-15(20)11-21(13)12-16(17(18)19)14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3,(H3,18,19)
InChIKeyVKRWIXCAYRHXLF-UHFFFAOYSA-N
XLogP1.87
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.87
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

3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenylpropanimidamide
CID 79928343
3-(3,4-dimethylpyrrolidin-1-yl)-2-phenylpropanimidamide
CID 79188347
1-(3-aminophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol
CID 79940896
3-methyl-2-(3-phenylbutyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939714
1-[4-(aminomethyl)phenyl]-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol
CID 79927537
1-cyclopropyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine
CID 79938013
2-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoic acid
CID 79938635
3-(4-methylpiperazin-1-yl)-2-phenylpropanimidamide
CID 64536264
1-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropan-2-ol
CID 79935803
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propane-1,2-diol
CID 115773027
3-(3-ethyl-4-methylpiperazin-1-yl)-2-phenylpropanimidamide
CID 64538720
1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenylpropan-2-ol
CID 79917568

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropanimidamide?
The IUPAC name of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropanimidamide (CID 79928340) is 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropanimidamide.
What is the SMILES notation for 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropanimidamide?
The canonical SMILES for 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropanimidamide is [H]/N=C(\N)C(CN1CC2CCCN2CC1C)c1ccccc1.
What is the InChIKey of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropanimidamide?
The InChIKey is VKRWIXCAYRHXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-13-10-20-9-5-8-15(20)11-21(13)12-16(17(18)19)14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3,(H3,18,19).
What are the key properties of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropanimidamide?
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropanimidamide has a molecular weight of 286.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropanimidamide is sourced from PubChem (CID 79928340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).