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

C16H24N4O — CID 79927793

IUPAC4-amino-N-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide
SMILESCNC(=O)c1ccc(N)c(N2CC3CCCN3CC2C)c1
InChIInChI=1S/C16H24N4O/c1-11-9-19-7-3-4-13(19)10-20(11)15-8-12(16(21)18-2)5-6-14(15)17/h5-6,8,11,13H,3-4,7,9-10,17H2,1-2H3,(H,18,21)
InChIKeyWPCVWVBDKCHKFQ-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.30
Rot. Bonds2

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

4-amino-N-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide (PubChem CID 79927793) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-amino-N-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide.

Molecular Properties

Compound Name4-amino-N-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide
PubChem CID79927793
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name4-amino-N-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide
SMILESCNC(=O)c1ccc(N)c(N2CC3CCCN3CC2C)c1
InChIInChI=1S/C16H24N4O/c1-11-9-19-7-3-4-13(19)10-20(11)15-8-12(16(21)18-2)5-6-14(15)17/h5-6,8,11,13H,3-4,7,9-10,17H2,1-2H3,(H,18,21)
InChIKeyWPCVWVBDKCHKFQ-UHFFFAOYSA-N
XLogP1.30
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide?
The IUPAC name of 4-amino-N-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide (CID 79927793) is 4-amino-N-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide.
What is the SMILES notation for 4-amino-N-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide?
The canonical SMILES for 4-amino-N-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide is CNC(=O)c1ccc(N)c(N2CC3CCCN3CC2C)c1.
What is the InChIKey of 4-amino-N-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide?
The InChIKey is WPCVWVBDKCHKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-11-9-19-7-3-4-13(19)10-20(11)15-8-12(16(21)18-2)5-6-14(15)17/h5-6,8,11,13H,3-4,7,9-10,17H2,1-2H3,(H,18,21).
What are the key properties of 4-amino-N-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide?
4-amino-N-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide has a molecular weight of 288.39 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide is sourced from PubChem (CID 79927793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).