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

C17H26N4 — CID 79928343

IUPAC3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenylpropanimidamide
SMILES[H]/N=C(\N)CC(c1ccccc1)N1CC2CCCN2CC1C
InChIInChI=1S/C17H26N4/c1-13-11-20-9-5-8-15(20)12-21(13)16(10-17(18)19)14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3,(H3,18,19)
InChIKeyDJQCDMNYUQKMKG-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.22
Rot. Bonds4

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

3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenylpropanimidamide (PubChem CID 79928343) 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)-3-phenylpropanimidamide.

Molecular Properties

Compound Name3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenylpropanimidamide
PubChem CID79928343
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)-3-phenylpropanimidamide
SMILES[H]/N=C(\N)CC(c1ccccc1)N1CC2CCCN2CC1C
InChIInChI=1S/C17H26N4/c1-13-11-20-9-5-8-15(20)12-21(13)16(10-17(18)19)14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3,(H3,18,19)
InChIKeyDJQCDMNYUQKMKG-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-phenylpropan-1-amine
CID 79919963
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropanimidamide
CID 79928340
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-phenylpropanimidamide
CID 115560125
2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one
CID 79929841
3-methyl-2-(1-phenylpropan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79938960
3-(4-methoxypiperidin-1-yl)-3-phenylpropanimidamide
CID 62780437
3-(4-methylpiperazin-1-yl)-3-phenylpropanimidamide
CID 55117254
2-(furan-2-yl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine
CID 79940895
3-(3-ethyl-4-methylpiperazin-1-yl)-3-phenylpropanimidamide
CID 63610075
3-methyl-2-(3-phenylbutyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939714
3-phenyl-3-(4-propylpiperazin-1-yl)propanimidamide
CID 62780083
3-ethyl-2-(1-phenylpropyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79918313

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)-3-phenylpropanimidamide?
The IUPAC name of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenylpropanimidamide (CID 79928343) is 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-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)-3-phenylpropanimidamide?
The canonical SMILES for 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenylpropanimidamide is [H]/N=C(\N)CC(c1ccccc1)N1CC2CCCN2CC1C.
What is the InChIKey of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenylpropanimidamide?
The InChIKey is DJQCDMNYUQKMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-13-11-20-9-5-8-15(20)12-21(13)16(10-17(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)-3-phenylpropanimidamide?
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenylpropanimidamide has a molecular weight of 286.42 g/mol, XLogP of 2.22, 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)-3-phenylpropanimidamide is sourced from PubChem (CID 79928343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).